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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:50:28 UTC

Update Date

2021-09-26 23:06:35 UTC

HMDB ID

HMDB0253403

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione

Description

3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione, also known as im-1-2 compound or (e)-N2-carbamoyl-N1-((6-chloro-3-pyridyl)methyl)-N1-methylacetamidine, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review very few articles have been published on 3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-[2-(4-fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1h-indol-3-yl)pyrrole-2,5-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione 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


  Mrv1652309112113502D          

 28 31  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.0890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    0.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220    0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894    0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642    0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504    1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    1.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041    1.7170    0.0000 F   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
  3  4  1  0  0  0  0
  4  5  2  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
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END

HMDB0253403
     RDKit          3D
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2...
 48 51  0  0  0  0  0  0  0  0999 V2000
   -1.5613    2.8798   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    1.8564    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787    2.1045    1.4015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    0.9762    1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    0.6885    3.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -0.5881    3.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -1.6045    2.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682   -1.3070    1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -0.0431    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    0.4957   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022   -0.2427   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -0.1905   -1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062    0.5679   -1.3933 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.0452   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    0.9062   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    0.4613    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -0.4731   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420   -0.8645    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1321   -0.3141    1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724   -0.6938    2.6608 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213    0.6349    2.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515    1.0326    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -1.1281   -2.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -1.3482   -3.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -1.7655   -2.9832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -2.7593   -3.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -1.2224   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038   -1.5376   -1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    2.5415   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066    3.8456   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    3.1264   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994    3.0338    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682    1.4917    3.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105   -0.8024    4.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -2.6422    2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -2.1405    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    1.5351   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    0.2071    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -0.9909   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    1.9943   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    0.8907   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505   -0.9226   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399   -1.6139    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    1.0697    3.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    1.7800    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969   -2.3696   -4.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -2.8820   -3.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -3.7184   -3.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  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  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 10  2  2  0
 27 11  1  0
  9  4  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
M  END


  Mrv1652309112113502D          

 28 31  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.0890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    0.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220    0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894    0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642    0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504    1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    1.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041    1.7170    0.0000 F   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
  3  4  1  0  0  0  0
  4  5  2  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
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253403

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=O)C(NCCC2=CC=C(F)C=C2)=C(C1=O)C1=C(C)NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H20FN3O2/c1-13-18(16-5-3-4-6-17(16)25-13)19-20(22(28)26(2)21(19)27)24-12-11-14-7-9-15(23)10-8-14/h3-10,24-25H,11-12H2,1-2H3

> <INCHI_KEY>
ZKJAZFUFPPSFCO-UHFFFAOYSA-N

> <FORMULA>
C22H20FN3O2

> <MOLECULAR_WEIGHT>
377.419

> <EXACT_MASS>
377.153955059

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.011926344278365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[2-(4-fluorophenyl)ethyl]amino}-1-methyl-4-(2-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.9867623119999993

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.53743068495609

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.6817426263834

> <JCHEM_PKA_STRONGEST_BASIC>
-4.401783147894649

> <JCHEM_POLAR_SURFACE_AREA>
65.2

> <JCHEM_REFRACTIVITY>
106.9199

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[2-(4-fluorophenyl)ethyl]amino}-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253403
     RDKit          3D
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2...
 48 51  0  0  0  0  0  0  0  0999 V2000
   -1.5613    2.8798   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    1.8564    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787    2.1045    1.4015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    0.9762    1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    0.6885    3.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -0.5881    3.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -1.6045    2.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682   -1.3070    1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -0.0431    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    0.4957   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022   -0.2427   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -0.1905   -1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062    0.5679   -1.3933 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.0452   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    0.9062   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    0.4613    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -0.4731   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420   -0.8645    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1321   -0.3141    1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724   -0.6938    2.6608 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213    0.6349    2.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515    1.0326    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -1.1281   -2.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -1.3482   -3.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -1.7655   -2.9832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -2.7593   -3.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -1.2224   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038   -1.5376   -1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    2.5415   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066    3.8456   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    3.1264   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994    3.0338    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682    1.4917    3.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105   -0.8024    4.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -2.6422    2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -2.1405    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    1.5351   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    0.2071    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -0.9909   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    1.9943   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    0.8907   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505   -0.9226   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399   -1.6139    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    1.0697    3.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    1.7800    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969   -2.3696   -4.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -2.8820   -3.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -3.7184   -3.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  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  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 10  2  2  0
 27 11  1  0
  9  4  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  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      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.185   1.884   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.185   3.424   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.061   4.329   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       1.650   3.899   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.555   2.654   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.095   2.654   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.126   5.364   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.061   0.978   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.468   1.605   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.714   0.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.120   1.326   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.366   0.421   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.773   1.047   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.934   2.579   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.688   3.484   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.281   2.858   0.000  0.00  0.00           C+0
HETATM   28  F   UNK     0      -9.341   3.205   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9    2                                                       
CONECT   11    3   12   16                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   18                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   15                                                            
CONECT   19   12   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0253403
HETATM    1  C1  UNL     1      -1.561   2.880  -0.651  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.172   1.856   0.228  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.779   2.104   1.402  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.244   0.976   1.969  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.914   0.689   3.137  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.270  -0.588   3.486  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.937  -1.605   2.628  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.268  -1.307   1.462  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.896  -0.043   1.078  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.222   0.496  -0.022  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.702  -0.243  -1.157  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.531  -0.191  -1.701  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.606   0.568  -1.393  1.00  0.00           N  
HETATM   14  C12 UNL     1       1.646   0.045  -0.494  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.867   0.906  -0.596  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.986   0.461   0.241  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.883  -0.473  -0.166  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.942  -0.864   0.625  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.132  -0.314   1.875  1.00  0.00           C  
HETATM   20  F1  UNL     1       7.172  -0.694   2.661  1.00  0.00           F  
HETATM   21  C18 UNL     1       5.221   0.635   2.286  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.152   1.033   1.491  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.473  -1.128  -2.858  1.00  0.00           C  
HETATM   24  O1  UNL     1       0.499  -1.348  -3.623  1.00  0.00           O  
HETATM   25  N3  UNL     1      -1.714  -1.765  -2.983  1.00  0.00           N  
HETATM   26  C21 UNL     1      -2.132  -2.759  -3.961  1.00  0.00           C  
HETATM   27  C22 UNL     1      -2.513  -1.222  -1.918  1.00  0.00           C  
HETATM   28  O2  UNL     1      -3.704  -1.538  -1.685  1.00  0.00           O  
HETATM   29  H1  UNL     1      -1.628   2.541  -1.716  1.00  0.00           H  
HETATM   30  H2  UNL     1      -2.107   3.846  -0.639  1.00  0.00           H  
HETATM   31  H3  UNL     1      -0.508   3.126  -0.368  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.899   3.034   1.863  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.168   1.492   3.803  1.00  0.00           H  
HETATM   34  H6  UNL     1      -4.811  -0.802   4.430  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.205  -2.642   2.874  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.017  -2.141   0.822  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.728   1.535  -1.804  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.256   0.207   0.557  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.907  -0.991  -0.671  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.623   1.994  -0.422  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.221   0.891  -1.671  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.751  -0.923  -1.155  1.00  0.00           H  
HETATM   43  H15 UNL     1       6.640  -1.614   0.263  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.390   1.070   3.270  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.490   1.780   1.890  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.897  -2.370  -4.983  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.223  -2.882  -3.935  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.616  -3.718  -3.766  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   10   10
CONECT    3    4   32
CONECT    4    5    5    9
CONECT    5    6   33
CONECT    6    7    7   34
CONECT    7    8   35
CONECT    8    9    9   36
CONECT    9   10
CONECT   10   11
CONECT   11   12   12   27
CONECT   12   13   23
CONECT   13   14   37
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   17   17   22
CONECT   17   18   42
CONECT   18   19   19   43
CONECT   19   20   21
CONECT   21   22   22   44
CONECT   22   45
CONECT   23   24   24   25
CONECT   25   26   27
CONECT   26   46   47   48
CONECT   27   28   28
END

HMDB0253403
     RDKit          3D
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2...
 48 51  0  0  0  0  0  0  0  0999 V2000
   -1.5613    2.8798   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    1.8564    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787    2.1045    1.4015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    0.9762    1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    0.6885    3.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -0.5881    3.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -1.6045    2.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682   -1.3070    1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -0.0431    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    0.4957   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022   -0.2427   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -0.1905   -1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062    0.5679   -1.3933 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.0452   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    0.9062   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    0.4613    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -0.4731   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420   -0.8645    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1321   -0.3141    1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724   -0.6938    2.6608 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213    0.6349    2.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515    1.0326    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -1.1281   -2.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -1.3482   -3.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -1.7655   -2.9832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -2.7593   -3.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -1.2224   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038   -1.5376   -1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    2.5415   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066    3.8456   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    3.1264   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994    3.0338    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682    1.4917    3.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105   -0.8024    4.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -2.6422    2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -2.1405    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    1.5351   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    0.2071    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -0.9909   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    1.9943   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    0.8907   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505   -0.9226   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399   -1.6139    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    1.0697    3.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    1.7800    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969   -2.3696   -4.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -2.8820   -3.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -3.7184   -3.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  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  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 10  2  2  0
 27 11  1  0
  9  4  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
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 26 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-N2-Carbamoyl-N1-((6-chloro-3-pyridyl)methyl)-N1-methylacetamidine	MeSH
3-(4-Fluorophenylethylamino)-1-methyl-4-(2-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione	MeSH
IM-1-2 compound	MeSH
IM-12 compound	MeSH

Chemical Formula

C₂₂H₂₀FN₃O₂

Average Molecular Weight

377.419

Monoisotopic Molecular Weight

377.153955059

IUPAC Name

3-{[2-(4-fluorophenyl)ethyl]amino}-1-methyl-4-(2-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

Traditional Name

3-{[2-(4-fluorophenyl)ethyl]amino}-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione

CAS Registry Number

Not Available

SMILES

CN1C(=O)C(NCCC2=CC=C(F)C=C2)=C(C1=O)C1=C(C)NC2=CC=CC=C12

InChI Identifier

InChI=1S/C22H20FN3O2/c1-13-18(16-5-3-4-6-17(16)25-13)19-20(22(28)26(2)21(19)27)24-12-11-14-7-9-15(23)10-8-14/h3-10,24-25H,11-12H2,1-2H3

InChI Key

ZKJAZFUFPPSFCO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Indole
Indole or derivatives
Phenethylamine
Fluorobenzene
Halobenzene
Aralkylamine
Maleimide
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Carboxylic acid imide, n-substituted
Benzenoid
Substituted pyrrole
Carboxylic acid imide
Dicarboximide
Heteroaromatic compound
Vinylogous amide
Pyrrole
Pyrroline
Secondary amine
Secondary aliphatic amine
Organoheterocyclic compound
Azacycle
Enamine
Organic oxide
Hydrocarbon derivative
Amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organofluoride
Organonitrogen compound
Organooxygen compound
Organohalogen compound
Organopnictogen compound
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)

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	3.54	ALOGPS
logP	2.99	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	14.68	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.2 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	106.92 m³·mol⁻¹	ChemAxon
Polarizability	40.01 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-2H]-	221.304	30932474
DeepCCS	[M+Na]+	196.532	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione	CN1C(=O)C(NCCC2=CC=C(F)C=C2)=C(C1=O)C1=C(C)NC2=CC=CC=C12	4520.9	Standard polar	33892256
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione	CN1C(=O)C(NCCC2=CC=C(F)C=C2)=C(C1=O)C1=C(C)NC2=CC=CC=C12	3243.1	Standard non polar	33892256
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione	CN1C(=O)C(NCCC2=CC=C(F)C=C2)=C(C1=O)C1=C(C)NC2=CC=CC=C12	3420.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione,1TMS,isomer #1	CC1=C(C2=C(N(CCC3=CC=C(F)C=C3)[Si](C)(C)C)C(=O)N(C)C2=O)C2=CC=CC=C2[NH]1	3311.6	Semi standard non polar	33892256
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione,1TMS,isomer #1	CC1=C(C2=C(N(CCC3=CC=C(F)C=C3)[Si](C)(C)C)C(=O)N(C)C2=O)C2=CC=CC=C2[NH]1	3034.3	Standard non polar	33892256
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione,1TMS,isomer #1	CC1=C(C2=C(N(CCC3=CC=C(F)C=C3)[Si](C)(C)C)C(=O)N(C)C2=O)C2=CC=CC=C2[NH]1	3954.8	Standard polar	33892256
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione,1TMS,isomer #2	CC1=C(C2=C(NCCC3=CC=C(F)C=C3)C(=O)N(C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C	3264.1	Semi standard non polar	33892256
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione,1TMS,isomer #2	CC1=C(C2=C(NCCC3=CC=C(F)C=C3)C(=O)N(C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C	3054.2	Standard non polar	33892256
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione,1TMS,isomer #2	CC1=C(C2=C(NCCC3=CC=C(F)C=C3)C(=O)N(C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C	4244.1	Standard polar	33892256
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione,2TMS,isomer #1	CC1=C(C2=C(N(CCC3=CC=C(F)C=C3)[Si](C)(C)C)C(=O)N(C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C	3265.4	Semi standard non polar	33892256
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione,2TMS,isomer #1	CC1=C(C2=C(N(CCC3=CC=C(F)C=C3)[Si](C)(C)C)C(=O)N(C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C	3032.6	Standard non polar	33892256
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione,2TMS,isomer #1	CC1=C(C2=C(N(CCC3=CC=C(F)C=C3)[Si](C)(C)C)C(=O)N(C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C	3646.3	Standard polar	33892256
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione,1TBDMS,isomer #1	CC1=C(C2=C(N(CCC3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)C(=O)N(C)C2=O)C2=CC=CC=C2[NH]1	3518.0	Semi standard non polar	33892256
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione,1TBDMS,isomer #1	CC1=C(C2=C(N(CCC3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)C(=O)N(C)C2=O)C2=CC=CC=C2[NH]1	3215.3	Standard non polar	33892256
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione,1TBDMS,isomer #1	CC1=C(C2=C(N(CCC3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)C(=O)N(C)C2=O)C2=CC=CC=C2[NH]1	4000.1	Standard polar	33892256
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione,1TBDMS,isomer #2	CC1=C(C2=C(NCCC3=CC=C(F)C=C3)C(=O)N(C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	3453.5	Semi standard non polar	33892256
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione,1TBDMS,isomer #2	CC1=C(C2=C(NCCC3=CC=C(F)C=C3)C(=O)N(C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	3235.9	Standard non polar	33892256
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione,1TBDMS,isomer #2	CC1=C(C2=C(NCCC3=CC=C(F)C=C3)C(=O)N(C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	4262.3	Standard polar	33892256
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione,2TBDMS,isomer #1	CC1=C(C2=C(N(CCC3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)C(=O)N(C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	3608.7	Semi standard non polar	33892256
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione,2TBDMS,isomer #1	CC1=C(C2=C(N(CCC3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)C(=O)N(C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	3401.4	Standard non polar	33892256
3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione,2TBDMS,isomer #1	CC1=C(C2=C(N(CCC3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)C(=O)N(C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	3761.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-090r-0894000000-f819d0477653674b2bc7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione 10V, Positive-QTOF	splash10-004i-0009000000-338e14478ff2394db594	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione 20V, Positive-QTOF	splash10-004i-0519000000-b563f4c97652d2f741a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione 40V, Positive-QTOF	splash10-05dl-0879000000-261a9f34aabb115fe65a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione 10V, Negative-QTOF	splash10-004i-0009000000-cefadc182c5374d635b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione 20V, Negative-QTOF	splash10-004i-0029000000-1a925d5e27a01cb62c27	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione 40V, Negative-QTOF	splash10-014i-1943000000-a1a6dc48b9cf9323ccff	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

26350622

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25209788

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 3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione (HMDB0253403)

MOL for HMDB0253403 (3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione)

3D MOL for HMDB0253403 (3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione)

3D SDF for HMDB0253403 (3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione)

3D-SDF for HMDB0253403 (3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione)

PDB for HMDB0253403 (3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione)

3D PDB for HMDB0253403 (3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione)

SMILES for HMDB0253403 (3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione)

INCHI for HMDB0253403 (3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione)

Structure for HMDB0253403 (3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione)

3D Structure for HMDB0253403 (3-[2-(4-Fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra