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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:09:04 UTC

Update Date

2021-09-26 23:15:29 UTC

HMDB ID

HMDB0258527

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide

Description

(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide, also known as SU 6656, belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Based on a literature review a significant number of articles have been published on (3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3z)-n,n-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1h-indol-2-ylmethylidene)-2,3-dihydro-1h-indole-5-sulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide 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

  Mrv1652309112122092D          

 26 29  0  0  0  0            999 V2000
   -6.0949   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3103   -0.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972   -0.6495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2493   -1.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452   -0.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841   -1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426   -2.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.7181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -2.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    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   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   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   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  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
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
M  END

HMDB0258527
     RDKit          3D
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-D...
 47 50  0  0  0  0  0  0  0  0999 V2000
   -6.9429    0.5662   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2732    0.3662    1.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0867    1.4771    2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1529   -0.8984    1.2650 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5480   -0.9878    2.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8316   -2.1842    0.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186   -0.6319    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622   -0.5732   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -0.4291   -2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -0.3459   -1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633   -0.3961   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -0.5476    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -0.3764    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -0.3603    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879   -0.2119    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    0.9554    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016    0.6904    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   -0.6511    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -1.1741    0.6596 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241   -1.3372    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -0.4722    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    0.9992    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    1.4927   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -0.2649   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -0.2112   -1.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -0.2575   -2.3747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3663    1.1722   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1046   -0.4576   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9666    0.9806    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    1.7924    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2833    1.2595    3.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6449    2.3608    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -0.6453   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -0.3887   -3.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523   -0.5789    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -0.5922    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461    1.9325    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -2.1497    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438   -1.9209   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   -2.1509    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5382   -0.8083    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5437   -0.5441   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297    1.5755    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3768    1.2269    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.5837   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8266    1.3107   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -0.1944   -3.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13 24  1  0
 24 25  2  0
 24 26  1  0
 12  7  1  0
 19 15  1  0
 26 10  1  0
 23 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 14 36  1  0
 16 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 26 47  1  0
M  END

  Mrv1652309112122092D          

 26 29  0  0  0  0            999 V2000
   -6.0949   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3103   -0.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972   -0.6495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2493   -1.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452   -0.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841   -1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426   -2.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.7181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -2.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    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   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   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   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  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
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258527

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)S(=O)(=O)C1=CC2=C(NC(=O)C2=CC2=CC3=C(CCCC3)N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)

> <INCHI_KEY>
LOGJQOUIVKBFGH-UHFFFAOYSA-N

> <FORMULA>
C19H21N3O3S

> <MOLECULAR_WEIGHT>
371.46

> <EXACT_MASS>
371.130362722

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.75000786746277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-2-oxo-3-[(4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-2,3-dihydro-1H-indole-5-sulfonamide

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.5348461440000003

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.80822778173725

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.718621585781015

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1096134549704644

> <JCHEM_POLAR_SURFACE_AREA>
82.27000000000001

> <JCHEM_REFRACTIVITY>
103.83260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258527
     RDKit          3D
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-D...
 47 50  0  0  0  0  0  0  0  0999 V2000
   -6.9429    0.5662   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2732    0.3662    1.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0867    1.4771    2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1529   -0.8984    1.2650 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5480   -0.9878    2.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8316   -2.1842    0.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186   -0.6319    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622   -0.5732   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -0.4291   -2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -0.3459   -1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633   -0.3961   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -0.5476    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -0.3764    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -0.3603    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879   -0.2119    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    0.9554    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016    0.6904    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   -0.6511    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -1.1741    0.6596 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241   -1.3372    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -0.4722    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    0.9992    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    1.4927   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -0.2649   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -0.2112   -1.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -0.2575   -2.3747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3663    1.1722   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1046   -0.4576   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9666    0.9806    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    1.7924    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2833    1.2595    3.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6449    2.3608    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -0.6453   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -0.3887   -3.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523   -0.5789    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -0.5922    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461    1.9325    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -2.1497    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438   -1.9209   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   -2.1509    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5382   -0.8083    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5437   -0.5441   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297    1.5755    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3768    1.2269    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.5837   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8266    1.3107   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -0.1944   -3.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13 24  1  0
 24 25  2  0
 24 26  1  0
 12  7  1  0
 19 15  1  0
 26 10  1  0
 23 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 14 36  1  0
 16 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 26 47  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -11.377  -0.658   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -9.913  -0.182   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -9.592   1.324   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -8.768  -1.212   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0      -9.799  -2.357   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -7.738  -0.068   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -7.624  -2.243   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.159  -1.767   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.015  -2.797   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -4.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.799  -4.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.944  -3.749   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -4.001  -5.074   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.857  -4.043   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.350  -4.364   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.268  -2.549   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  -0.533   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   18                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0258527
HETATM    1  C1  UNL     1      -6.943   0.566  -0.041  1.00  0.00           C  
HETATM    2  N1  UNL     1      -6.273   0.366   1.177  1.00  0.00           N  
HETATM    3  C2  UNL     1      -6.087   1.477   2.035  1.00  0.00           C  
HETATM    4  S1  UNL     1      -5.153  -0.898   1.265  1.00  0.00           S  
HETATM    5  O1  UNL     1      -4.548  -0.988   2.652  1.00  0.00           O  
HETATM    6  O2  UNL     1      -5.832  -2.184   0.953  1.00  0.00           O  
HETATM    7  C3  UNL     1      -3.819  -0.632   0.123  1.00  0.00           C  
HETATM    8  C4  UNL     1      -4.062  -0.573  -1.239  1.00  0.00           C  
HETATM    9  C5  UNL     1      -3.077  -0.429  -2.177  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.778  -0.346  -1.690  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.463  -0.396  -0.421  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.564  -0.548   0.555  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.217  -0.376   0.179  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.893  -0.360   0.722  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.288  -0.212   0.598  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.964   0.955   0.270  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.302   0.690   0.136  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.425  -0.651   0.385  1.00  0.00           C  
HETATM   19  N2  UNL     1       3.232  -1.174   0.660  1.00  0.00           N  
HETATM   20  C15 UNL     1       5.724  -1.337   0.319  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.876  -0.472   0.514  1.00  0.00           C  
HETATM   22  C17 UNL     1       6.610   0.999   0.704  1.00  0.00           C  
HETATM   23  C18 UNL     1       5.512   1.493  -0.189  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.443  -0.265  -1.459  1.00  0.00           C  
HETATM   25  O3  UNL     1       1.649  -0.211  -1.567  1.00  0.00           O  
HETATM   26  N3  UNL     1      -0.551  -0.258  -2.375  1.00  0.00           N  
HETATM   27  H1  UNL     1      -6.366   1.172  -0.762  1.00  0.00           H  
HETATM   28  H2  UNL     1      -7.105  -0.458  -0.500  1.00  0.00           H  
HETATM   29  H3  UNL     1      -7.967   0.981   0.081  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.010   1.792   1.922  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.283   1.260   3.093  1.00  0.00           H  
HETATM   32  H6  UNL     1      -6.645   2.361   1.636  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.073  -0.645  -1.590  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.329  -0.389  -3.213  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.252  -0.579   1.589  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.646  -0.592   1.909  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.546   1.932   0.135  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.984  -2.150   0.903  1.00  0.00           H  
HETATM   39  H13 UNL     1       5.844  -1.921  -0.650  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.711  -2.151   1.094  1.00  0.00           H  
HETATM   41  H15 UNL     1       7.538  -0.808   1.364  1.00  0.00           H  
HETATM   42  H16 UNL     1       7.544  -0.544  -0.400  1.00  0.00           H  
HETATM   43  H17 UNL     1       7.530   1.576   0.463  1.00  0.00           H  
HETATM   44  H18 UNL     1       6.377   1.227   1.761  1.00  0.00           H  
HETATM   45  H19 UNL     1       5.390   2.584  -0.011  1.00  0.00           H  
HETATM   46  H20 UNL     1       5.827   1.311  -1.237  1.00  0.00           H  
HETATM   47  H21 UNL     1      -0.457  -0.194  -3.436  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4
CONECT    3   30   31   32
CONECT    4    5    5    6    6
CONECT    4    7
CONECT    7    8    8   12
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11   26
CONECT   11   12   12   13
CONECT   12   35
CONECT   13   14   14   24
CONECT   14   15   36
CONECT   15   16   16   19
CONECT   16   17   37
CONECT   17   18   18   23
CONECT   18   19   20
CONECT   19   38
CONECT   20   21   39   40
CONECT   21   22   41   42
CONECT   22   23   43   44
CONECT   23   45   46
CONECT   24   25   25   26
CONECT   26   47
END

HMDB0258527
     RDKit          3D
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-D...
 47 50  0  0  0  0  0  0  0  0999 V2000
   -6.9429    0.5662   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2732    0.3662    1.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0867    1.4771    2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1529   -0.8984    1.2650 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5480   -0.9878    2.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8316   -2.1842    0.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186   -0.6319    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622   -0.5732   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -0.4291   -2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -0.3459   -1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633   -0.3961   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -0.5476    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -0.3764    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -0.3603    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879   -0.2119    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    0.9554    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016    0.6904    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   -0.6511    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -1.1741    0.6596 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241   -1.3372    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -0.4722    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    0.9992    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    1.4927   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -0.2649   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -0.2112   -1.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -0.2575   -2.3747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3663    1.1722   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1046   -0.4576   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9666    0.9806    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    1.7924    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2833    1.2595    3.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6449    2.3608    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -0.6453   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -0.3887   -3.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523   -0.5789    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -0.5922    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461    1.9325    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -2.1497    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438   -1.9209   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   -2.1509    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5382   -0.8083    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5437   -0.5441   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297    1.5755    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3768    1.2269    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.5837   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8266    1.3107   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -0.1944   -3.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13 24  1  0
 24 25  2  0
 24 26  1  0
 12  7  1  0
 19 15  1  0
 26 10  1  0
 23 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 14 36  1  0
 16 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 26 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
SU 6656	ChEBI
SU-6656	ChEBI
(3Z)-N,N-Dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-sulphonamide	Generator

Chemical Formula

C₁₉H₂₁N₃O₃S

Average Molecular Weight

371.46

Monoisotopic Molecular Weight

371.130362722

IUPAC Name

N,N-dimethyl-2-oxo-3-[(4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-2,3-dihydro-1H-indole-5-sulfonamide

Traditional Name

N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide

CAS Registry Number

Not Available

SMILES

CN(C)S(=O)(=O)C1=CC2=C(NC(=O)C2=CC2=CC3=C(CCCC3)N2)C=C1

InChI Identifier

InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)

InChI Key

LOGJQOUIVKBFGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolines

Direct Parent

Indolines

Alternative Parents

Substituents

Dihydroindole
Substituted pyrrole
Benzenoid
Organosulfonic acid amide
Pyrrole
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
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	2.63	ALOGPS
logP	2.53	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	10.72	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.27 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.83 m³·mol⁻¹	ChemAxon
Polarizability	40.75 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	195.594	30932474
DeepCCS	[M-H]-	193.236	30932474
DeepCCS	[M-2H]-	227.24	30932474
DeepCCS	[M+Na]+	202.468	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide	CN(C)S(=O)(=O)C1=CC2=C(NC(=O)C2=CC2=CC3=C(CCCC3)N2)C=C1	5175.9	Standard polar	33892256
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide	CN(C)S(=O)(=O)C1=CC2=C(NC(=O)C2=CC2=CC3=C(CCCC3)N2)C=C1	3729.2	Standard non polar	33892256
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide	CN(C)S(=O)(=O)C1=CC2=C(NC(=O)C2=CC2=CC3=C(CCCC3)N2)C=C1	3953.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide,1TMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C2C(=C1)C(=CC1=CC3=C(CCCC3)[NH]1)C(=O)N2[Si](C)(C)C	3630.4	Semi standard non polar	33892256
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide,1TMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C2C(=C1)C(=CC1=CC3=C(CCCC3)[NH]1)C(=O)N2[Si](C)(C)C	3328.5	Standard non polar	33892256
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide,1TMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C2C(=C1)C(=CC1=CC3=C(CCCC3)[NH]1)C(=O)N2[Si](C)(C)C	4411.6	Standard polar	33892256
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide,1TMS,isomer #2	CN(C)S(=O)(=O)C1=CC=C2NC(=O)C(=CC3=CC4=C(CCCC4)N3[Si](C)(C)C)C2=C1	3797.3	Semi standard non polar	33892256
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide,1TMS,isomer #2	CN(C)S(=O)(=O)C1=CC=C2NC(=O)C(=CC3=CC4=C(CCCC4)N3[Si](C)(C)C)C2=C1	3382.6	Standard non polar	33892256
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide,1TMS,isomer #2	CN(C)S(=O)(=O)C1=CC=C2NC(=O)C(=CC3=CC4=C(CCCC4)N3[Si](C)(C)C)C2=C1	4682.2	Standard polar	33892256
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide,2TMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C2C(=C1)C(=CC1=CC3=C(CCCC3)N1[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3630.8	Semi standard non polar	33892256
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide,2TMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C2C(=C1)C(=CC1=CC3=C(CCCC3)N1[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3453.4	Standard non polar	33892256
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide,2TMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C2C(=C1)C(=CC1=CC3=C(CCCC3)N1[Si](C)(C)C)C(=O)N2[Si](C)(C)C	4086.2	Standard polar	33892256
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide,1TBDMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C2C(=C1)C(=CC1=CC3=C(CCCC3)[NH]1)C(=O)N2[Si](C)(C)C(C)(C)C	3909.6	Semi standard non polar	33892256
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide,1TBDMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C2C(=C1)C(=CC1=CC3=C(CCCC3)[NH]1)C(=O)N2[Si](C)(C)C(C)(C)C	3565.4	Standard non polar	33892256
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide,1TBDMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C2C(=C1)C(=CC1=CC3=C(CCCC3)[NH]1)C(=O)N2[Si](C)(C)C(C)(C)C	4451.2	Standard polar	33892256
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide,1TBDMS,isomer #2	CN(C)S(=O)(=O)C1=CC=C2NC(=O)C(=CC3=CC4=C(CCCC4)N3[Si](C)(C)C(C)(C)C)C2=C1	4018.3	Semi standard non polar	33892256
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide,1TBDMS,isomer #2	CN(C)S(=O)(=O)C1=CC=C2NC(=O)C(=CC3=CC4=C(CCCC4)N3[Si](C)(C)C(C)(C)C)C2=C1	3614.0	Standard non polar	33892256
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide,1TBDMS,isomer #2	CN(C)S(=O)(=O)C1=CC=C2NC(=O)C(=CC3=CC4=C(CCCC4)N3[Si](C)(C)C(C)(C)C)C2=C1	4711.9	Standard polar	33892256
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide,2TBDMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C2C(=C1)C(=CC1=CC3=C(CCCC3)N1[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	4106.2	Semi standard non polar	33892256
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide,2TBDMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C2C(=C1)C(=CC1=CC3=C(CCCC3)N1[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3939.1	Standard non polar	33892256
(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide,2TBDMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C2C(=C1)C(=CC1=CC3=C(CCCC3)N1[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	4113.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-9087000000-020ed13ec1673eef024f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	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

5118

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

SU6656

METLIN ID

Not Available

PubChem Compound

5309

PDB ID

Not Available

ChEBI ID

91462

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 (3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide (HMDB0258527)

MOL for HMDB0258527 ((3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide)

3D MOL for HMDB0258527 ((3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide)

3D SDF for HMDB0258527 ((3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide)

3D-SDF for HMDB0258527 ((3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide)

PDB for HMDB0258527 ((3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide)

3D PDB for HMDB0258527 ((3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide)

SMILES for HMDB0258527 ((3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide)

INCHI for HMDB0258527 ((3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide)

Structure for HMDB0258527 ((3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide)

3D Structure for HMDB0258527 ((3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra