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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:27:23 UTC

Update Date

2021-09-26 23:18:22 UTC

HMDB ID

HMDB0260308

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide

Description

N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide, also known as 2-(5-(3-(4-(methylsulfonylamino)benzyl)-1,2,4-oxadiazol-5-yl)-1H-indole-3-yl)ethylamine, belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine. Based on a literature review very few articles have been published on N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-((5-(3-(2-aminoethyl)-1h-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309122102272D          

 29 32  0  0  0  0            999 V2000
    8.4914   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -2.0769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847   -1.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7571   -2.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8504   -2.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655   -1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450   -1.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -0.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956   -0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    0.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.8853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0260308
     RDKit          3D
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)...
 50 53  0  0  0  0  0  0  0  0999 V2000
    8.1958    0.6486    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658    1.9173   -0.2276 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.8977    3.2060   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8784    1.4373   -1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285    2.0428    0.7088 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    0.9540    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074    0.6172    2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -0.4411    2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635   -1.2015    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283   -2.3500    1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -1.8796    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -1.4387    2.0815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -1.1369    1.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232   -1.3492    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549   -1.1536   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643   -1.4420   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -1.2440   -3.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -0.7484   -2.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397   -0.4701   -3.3556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3774   -0.0050   -2.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8075    0.0144   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4564    0.4849    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1066    1.9067    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998    2.0479    0.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -0.4501   -1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154   -0.6514   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -1.8211   -0.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -0.8958   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456    0.1804   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5632   -0.2591    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0970    0.4558   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4068    1.0128    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081    2.9447    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099    1.2222    2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -0.6833    3.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -2.9138    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281   -3.0586    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.8296   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021   -1.4786   -4.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5483   -0.6032   -4.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3856    0.3034   -2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5682    0.3553   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1341   -0.2010    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595    2.1873    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241    2.6244   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    1.6932    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351    3.0005    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346   -0.4462    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -1.4767   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063    0.3715   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  2  0
 14 27  2  0
  9 28  1  0
 28 29  2  0
 29  6  1  0
 27 11  1  0
 26 15  1  0
 25 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
M  END

  Mrv1652309122102272D          

 29 32  0  0  0  0            999 V2000
    8.4914   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -2.0769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847   -1.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7571   -2.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8504   -2.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655   -1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450   -1.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -0.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956   -0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    0.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.8853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260308

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)NC1=CC=C(CC2=NOC(=N2)C2=CC3=C(NC=C3CCN)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N5O3S/c1-29(26,27)25-16-5-2-13(3-6-16)10-19-23-20(28-24-19)14-4-7-18-17(11-14)15(8-9-21)12-22-18/h2-7,11-12,22,25H,8-10,21H2,1H3

> <INCHI_KEY>
HKXMQLISPYELRD-UHFFFAOYSA-N

> <FORMULA>
C20H21N5O3S

> <MOLECULAR_WEIGHT>
411.48

> <EXACT_MASS>
411.13651073

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
44.0741151010108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-({5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)phenyl]methanesulfonamide

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.698523788111821

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.303685513163117

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.428933686153826

> <JCHEM_PKA_STRONGEST_BASIC>
10.030993970349327

> <JCHEM_POLAR_SURFACE_AREA>
126.89999999999999

> <JCHEM_REFRACTIVITY>
122.1201

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-({5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)phenyl]methanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260308
     RDKit          3D
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)...
 50 53  0  0  0  0  0  0  0  0999 V2000
    8.1958    0.6486    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658    1.9173   -0.2276 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.8977    3.2060   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8784    1.4373   -1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285    2.0428    0.7088 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    0.9540    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074    0.6172    2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -0.4411    2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635   -1.2015    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283   -2.3500    1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -1.8796    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -1.4387    2.0815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -1.1369    1.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232   -1.3492    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549   -1.1536   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643   -1.4420   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -1.2440   -3.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -0.7484   -2.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397   -0.4701   -3.3556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3774   -0.0050   -2.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8075    0.0144   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4564    0.4849    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1066    1.9067    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998    2.0479    0.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -0.4501   -1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154   -0.6514   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -1.8211   -0.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -0.8958   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456    0.1804   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5632   -0.2591    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0970    0.4558   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4068    1.0128    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081    2.9447    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099    1.2222    2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -0.6833    3.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -2.9138    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281   -3.0586    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.8296   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021   -1.4786   -4.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5483   -0.6032   -4.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3856    0.3034   -2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5682    0.3553   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1341   -0.2010    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595    2.1873    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241    2.6244   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    1.6932    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351    3.0005    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346   -0.4462    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -1.4767   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063    0.3715   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  2  0
 14 27  2  0
  9 28  1  0
 28 29  2  0
 29  6  1  0
 27 11  1  0
 26 15  1  0
 25 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      15.851  -3.716   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      14.319  -3.877   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      14.158  -2.345   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      14.480  -5.408   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      12.787  -4.038   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      11.882  -2.792   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.351  -2.953   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.445  -1.707   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.072  -0.300   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.603  -0.139   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.509  -1.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.167   0.946   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.635   0.785   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.865  -0.549   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       5.359  -0.229   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.605   1.929   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.250  -0.188   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -2.726  -1.652   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0260308
HETATM    1  C1  UNL     1       8.196   0.649   0.518  1.00  0.00           C  
HETATM    2  S1  UNL     1       7.166   1.917  -0.228  1.00  0.00           S  
HETATM    3  O1  UNL     1       7.898   3.206  -0.317  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.878   1.437  -1.634  1.00  0.00           O  
HETATM    5  N1  UNL     1       5.728   2.043   0.709  1.00  0.00           N  
HETATM    6  C2  UNL     1       4.835   0.954   0.857  1.00  0.00           C  
HETATM    7  C3  UNL     1       4.307   0.617   2.102  1.00  0.00           C  
HETATM    8  C4  UNL     1       3.438  -0.441   2.249  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.064  -1.201   1.163  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.128  -2.350   1.286  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.702  -1.880   1.117  1.00  0.00           C  
HETATM   12  N2  UNL     1      -0.116  -1.439   2.082  1.00  0.00           N  
HETATM   13  O3  UNL     1      -1.242  -1.137   1.522  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.223  -1.349   0.250  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.255  -1.154  -0.762  1.00  0.00           C  
HETATM   16  C10 UNL     1      -2.064  -1.442  -2.093  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.069  -1.244  -3.034  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.305  -0.748  -2.678  1.00  0.00           C  
HETATM   19  N3  UNL     1      -5.440  -0.470  -3.356  1.00  0.00           N  
HETATM   20  C13 UNL     1      -6.377  -0.005  -2.518  1.00  0.00           C  
HETATM   21  C14 UNL     1      -5.808   0.014  -1.235  1.00  0.00           C  
HETATM   22  C15 UNL     1      -6.456   0.485   0.009  1.00  0.00           C  
HETATM   23  C16 UNL     1      -6.107   1.907   0.375  1.00  0.00           C  
HETATM   24  N4  UNL     1      -4.700   2.048   0.561  1.00  0.00           N  
HETATM   25  C17 UNL     1      -4.518  -0.450  -1.340  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.515  -0.651  -0.417  1.00  0.00           C  
HETATM   27  N5  UNL     1       0.004  -1.821  -0.027  1.00  0.00           N  
HETATM   28  C19 UNL     1       3.567  -0.896  -0.088  1.00  0.00           C  
HETATM   29  C20 UNL     1       4.446   0.180  -0.212  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.563  -0.259   0.598  1.00  0.00           H  
HETATM   31  H2  UNL     1       9.097   0.456  -0.076  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.407   1.013   1.546  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.508   2.945   1.181  1.00  0.00           H  
HETATM   34  H5  UNL     1       4.610   1.222   2.948  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.043  -0.683   3.221  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.256  -2.914   2.219  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.328  -3.059   0.449  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.124  -1.830  -2.431  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.902  -1.479  -4.091  1.00  0.00           H  
HETATM   40  H11 UNL     1      -5.548  -0.603  -4.370  1.00  0.00           H  
HETATM   41  H12 UNL     1      -7.386   0.303  -2.755  1.00  0.00           H  
HETATM   42  H13 UNL     1      -7.568   0.355  -0.093  1.00  0.00           H  
HETATM   43  H14 UNL     1      -6.134  -0.201   0.819  1.00  0.00           H  
HETATM   44  H15 UNL     1      -6.660   2.187   1.313  1.00  0.00           H  
HETATM   45  H16 UNL     1      -6.424   2.624  -0.420  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.353   1.693   1.480  1.00  0.00           H  
HETATM   47  H18 UNL     1      -4.335   3.000   0.335  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.635  -0.446   0.652  1.00  0.00           H  
HETATM   49  H20 UNL     1       3.288  -1.477  -0.955  1.00  0.00           H  
HETATM   50  H21 UNL     1       4.806   0.371  -1.213  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6   33
CONECT    6    7    7   29
CONECT    7    8   34
CONECT    8    9    9   35
CONECT    9   10   28
CONECT   10   11   36   37
CONECT   11   12   12   27
CONECT   12   13
CONECT   13   14
CONECT   14   15   27   27
CONECT   15   16   16   26
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   19   25
CONECT   19   20   40
CONECT   20   21   21   41
CONECT   21   22   25
CONECT   22   23   42   43
CONECT   23   24   44   45
CONECT   24   46   47
CONECT   25   26   26
CONECT   26   48
CONECT   28   29   29   49
CONECT   29   50
END

HMDB0260308
     RDKit          3D
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)...
 50 53  0  0  0  0  0  0  0  0999 V2000
    8.1958    0.6486    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658    1.9173   -0.2276 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.8977    3.2060   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8784    1.4373   -1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285    2.0428    0.7088 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    0.9540    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074    0.6172    2.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -0.4411    2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635   -1.2015    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283   -2.3500    1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -1.8796    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -1.4387    2.0815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -1.1369    1.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232   -1.3492    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549   -1.1536   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643   -1.4420   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -1.2440   -3.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -0.7484   -2.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397   -0.4701   -3.3556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3774   -0.0050   -2.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8075    0.0144   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4564    0.4849    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1066    1.9067    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998    2.0479    0.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -0.4501   -1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154   -0.6514   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -1.8211   -0.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -0.8958   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456    0.1804   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5632   -0.2591    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0970    0.4558   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4068    1.0128    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081    2.9447    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099    1.2222    2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -0.6833    3.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -2.9138    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281   -3.0586    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.8296   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021   -1.4786   -4.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5483   -0.6032   -4.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3856    0.3034   -2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5682    0.3553   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1341   -0.2010    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595    2.1873    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241    2.6244   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    1.6932    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351    3.0005    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346   -0.4462    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -1.4767   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063    0.3715   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  2  0
 14 27  2  0
  9 28  1  0
 28 29  2  0
 29  6  1  0
 27 11  1  0
 26 15  1  0
 25 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulphonamide	Generator
N-[4-({5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)phenyl]methanesulphonamide	HMDB
2-(5-(3-(4-(Methylsulfonylamino)benzyl)-1,2,4-oxadiazol-5-yl)-1H-indole-3-yl)ethylamine	HMDB

Chemical Formula

C₂₀H₂₁N₅O₃S

Average Molecular Weight

411.48

Monoisotopic Molecular Weight

411.13651073

IUPAC Name

N-[4-({5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)phenyl]methanesulfonamide

Traditional Name

N-[4-({5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)phenyl]methanesulfonamide

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)NC1=CC=C(CC2=NOC(=N2)C2=CC3=C(NC=C3CCN)C=C2)C=C1

InChI Identifier

InChI=1S/C20H21N5O3S/c1-29(26,27)25-16-5-2-13(3-6-16)10-19-23-20(28-24-19)14-4-7-18-17(11-14)15(8-9-21)12-22-18/h2-7,11-12,22,25H,8-10,21H2,1H3

InChI Key

HKXMQLISPYELRD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Tryptamines and derivatives

Alternative Parents

Substituents

Tryptamine
Sulfanilide
3-alkylindole
Indole
2-arylethylamine
Aralkylamine
Substituted pyrrole
Benzenoid
Monocyclic benzene moiety
Organosulfonic acid amide
Organic sulfonic acid amide
Heteroaromatic compound
Pyrrole
1,2,4-oxadiazole
Aminosulfonyl compound
Azole
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Oxadiazole
Oxacycle
Azacycle
Primary amine
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.71	ALOGPS
logP	1.7	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.43	ChemAxon
pKa (Strongest Basic)	10.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	126.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.12 m³·mol⁻¹	ChemAxon
Polarizability	44.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	197.133	32859911
AllCCS	[M+H-H2O]+	194.731	32859911
AllCCS	[M+Na]+	199.971	32859911
AllCCS	[M+NH4]+	199.34	32859911
AllCCS	[M-H]-	192.483	32859911
AllCCS	[M+Na-2H]-	192.632	32859911
AllCCS	[M+HCOO]-	192.942	32859911
DeepCCS	[M+H]+	194.227	30932474
DeepCCS	[M-H]-	191.869	30932474
DeepCCS	[M-2H]-	225.143	30932474
DeepCCS	[M+Na]+	200.358	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide	CS(=O)(=O)NC1=CC=C(CC2=NOC(=N2)C2=CC3=C(NC=C3CCN)C=C2)C=C1	5801.7	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide	CS(=O)(=O)NC1=CC=C(CC2=NOC(=N2)C2=CC3=C(NC=C3CCN)C=C2)C=C1	4110.6	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide	CS(=O)(=O)NC1=CC=C(CC2=NOC(=N2)C2=CC3=C(NC=C3CCN)C=C2)C=C1	4242.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,1TMS,isomer #1	C[Si](C)(C)NCCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12	4166.9	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,1TMS,isomer #1	C[Si](C)(C)NCCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12	3999.4	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,1TMS,isomer #1	C[Si](C)(C)NCCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12	5649.1	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(CC2=NOC(C3=CC=C4[NH]C=C(CCN)C4=C3)=N2)C=C1)S(C)(=O)=O	3881.1	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(CC2=NOC(C3=CC=C4[NH]C=C(CCN)C4=C3)=N2)C=C1)S(C)(=O)=O	3850.4	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(CC2=NOC(C3=CC=C4[NH]C=C(CCN)C4=C3)=N2)C=C1)S(C)(=O)=O	5660.1	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,1TMS,isomer #3	C[Si](C)(C)N1C=C(CCN)C2=CC(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)=CC=C21	4146.8	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,1TMS,isomer #3	C[Si](C)(C)N1C=C(CCN)C2=CC(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)=CC=C21	3863.2	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,1TMS,isomer #3	C[Si](C)(C)N1C=C(CCN)C2=CC(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)=CC=C21	5805.0	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TMS,isomer #1	C[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C	4217.1	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TMS,isomer #1	C[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C	4174.1	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TMS,isomer #1	C[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C	5366.8	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TMS,isomer #2	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12	4210.9	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TMS,isomer #2	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12	4015.7	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TMS,isomer #2	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12	5250.8	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TMS,isomer #3	C[Si](C)(C)NCCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12	3952.4	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TMS,isomer #3	C[Si](C)(C)NCCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12	4050.6	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TMS,isomer #3	C[Si](C)(C)NCCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12	5141.5	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TMS,isomer #4	C[Si](C)(C)N(C1=CC=C(CC2=NOC(C3=CC=C4C(=C3)C(CCN)=CN4[Si](C)(C)C)=N2)C=C1)S(C)(=O)=O	3904.7	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TMS,isomer #4	C[Si](C)(C)N(C1=CC=C(CC2=NOC(C3=CC=C4C(=C3)C(CCN)=CN4[Si](C)(C)C)=N2)C=C1)S(C)(=O)=O	3934.2	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TMS,isomer #4	C[Si](C)(C)N(C1=CC=C(CC2=NOC(C3=CC=C4C(=C3)C(CCN)=CN4[Si](C)(C)C)=N2)C=C1)S(C)(=O)=O	5297.3	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,3TMS,isomer #1	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C	4254.4	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,3TMS,isomer #1	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C	4179.6	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,3TMS,isomer #1	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C	5011.6	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,3TMS,isomer #2	C[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C	4077.5	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,3TMS,isomer #2	C[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C	4190.8	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,3TMS,isomer #2	C[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C	4922.0	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,3TMS,isomer #3	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12	3987.1	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,3TMS,isomer #3	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12	4083.9	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,3TMS,isomer #3	C[Si](C)(C)NCCC1=CN([Si](C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12	4839.1	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,4TMS,isomer #1	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C	4128.9	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,4TMS,isomer #1	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C	4227.1	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,4TMS,isomer #1	C[Si](C)(C)N(CCC1=CN([Si](C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C	4691.8	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12	4418.0	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12	4201.5	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12	5583.6	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(CC2=NOC(C3=CC=C4[NH]C=C(CCN)C4=C3)=N2)C=C1)S(C)(=O)=O	4105.6	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(CC2=NOC(C3=CC=C4[NH]C=C(CCN)C4=C3)=N2)C=C1)S(C)(=O)=O	4066.5	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(CC2=NOC(C3=CC=C4[NH]C=C(CCN)C4=C3)=N2)C=C1)S(C)(=O)=O	5570.3	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(CCN)C2=CC(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)=CC=C21	4344.6	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(CCN)C2=CC(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)=CC=C21	4061.6	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=C(CCN)C2=CC(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)=CC=C21	5723.5	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C(C)(C)C	4681.5	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C(C)(C)C	4537.9	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C(C)(C)C	5237.6	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12	4634.2	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12	4422.9	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12	5173.8	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12	4377.6	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12	4459.6	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12	5081.7	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=C(CC2=NOC(C3=CC=C4C(=C3)C(CCN)=CN4[Si](C)(C)C(C)(C)C)=N2)C=C1)S(C)(=O)=O	4302.5	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=C(CC2=NOC(C3=CC=C4C(=C3)C(CCN)=CN4[Si](C)(C)C(C)(C)C)=N2)C=C1)S(C)(=O)=O	4350.8	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=C(CC2=NOC(C3=CC=C4C(=C3)C(CCN)=CN4[Si](C)(C)C(C)(C)C)=N2)C=C1)S(C)(=O)=O	5197.8	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C(C)(C)C	4854.1	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C(C)(C)C	4739.2	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(NS(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C(C)(C)C	4968.2	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C(C)(C)C	4678.2	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C(C)(C)C	4784.8	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC1=C[NH]C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C(C)(C)C	4907.5	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12	4573.2	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12	4701.4	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12	4879.5	Standard polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C(C)(C)C	4859.7	Semi standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C(C)(C)C	5005.6	Standard non polar	33892256
N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(C3=NC(CC4=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C4)=NO3)C=C12)[Si](C)(C)C(C)(C)C	4748.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-3219000000-12c218ad7067dd820918	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide 35V, Positive-QTOF	splash10-007k-0905000000-c39548741c6e00dcc989	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide 35V, Negative-QTOF	splash10-004i-0290000000-09c0a8087d3b35acb34b	2021-09-20	HMDB team, MONA	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

116658

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132059

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide (HMDB0260308)

MOL for HMDB0260308 (N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide)

3D MOL for HMDB0260308 (N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide)

3D SDF for HMDB0260308 (N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide)

3D-SDF for HMDB0260308 (N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide)

PDB for HMDB0260308 (N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide)

3D PDB for HMDB0260308 (N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide)

SMILES for HMDB0260308 (N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide)

INCHI for HMDB0260308 (N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide)

Structure for HMDB0260308 (N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide)

3D Structure for HMDB0260308 (N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra