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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:14:42 UTC

Update Date

2021-09-26 23:09:04 UTC

HMDB ID

HMDB0254796

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-

Description

1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)- belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. Based on a literature review very few articles have been published on 1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)- 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

  Mrv1652306131721582D          

 30 34  0  0  0  0            999 V2000
    2.8485    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    1.0091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    2.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    3.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    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 N   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
    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
    2.7845   -1.5229    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  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
  5 10  2  0  0  0  0
  4 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
 12 18  1  0  0  0  0
 18 19  2  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
 18 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
 21 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  CHG  2  27   1  29  -1
M  END

HMDB0254796
     RDKit          3D
1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol...
 46 50  0  0  0  0  0  0  0  0999 V2000
   -4.3201    1.6812    2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    1.0932    1.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    1.7148    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    0.8498   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    1.2009   -1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    0.8153   -1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   -0.0918   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -1.3689   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -1.7714    0.3813 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -3.0907    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740   -0.7313    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -0.6166    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    0.5555    1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    0.7138    1.8935 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.6075    1.7857    1.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967   -0.3266    2.6091 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.2379    1.6088    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546    1.5026   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    0.3158   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430    1.4702   -2.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242    1.3603   -3.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    2.2587   -3.4354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    2.1220   -2.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    2.6858   -2.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -0.3479   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -1.5866   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643   -2.5951   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -2.4349    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3899   -1.2064    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -0.1699    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450    2.7841    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4086    1.4747    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.2523    3.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    2.7722    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -2.0231   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -3.4662    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -3.1573    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314   -3.7833    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -1.4792    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    2.5521    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356    2.3260   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.8683   -4.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -1.7058   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -3.5693   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717   -3.2263    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153   -1.0156    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 23  5  1  0
 30 25  1  0
 19  7  1  0
 19 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 17 40  1  0
 18 41  1  0
 22 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 29 46  1  0
M  CHG  2  14   1  16  -1
M  END

  Mrv1652306131721582D          

 30 34  0  0  0  0            999 V2000
    2.8485    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    1.0091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    2.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    3.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    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 N   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
    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
    2.7845   -1.5229    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  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
  5 10  2  0  0  0  0
  4 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
 12 18  1  0  0  0  0
 18 19  2  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
 18 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
 21 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  CHG  2  27   1  29  -1
M  END
> <DATABASE_ID>
HMDB0254796

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(C)C2=CC(=CC=C12)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H16N4O4/c1-24-10-15(13-5-3-4-6-17(13)24)19-20(22(28)23-21(19)27)16-11-25(2)18-9-12(26(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,23,27,28)

> <INCHI_KEY>
OVSKGTONMLKNPZ-UHFFFAOYSA-N

> <FORMULA>
C22H16N4O4

> <MOLECULAR_WEIGHT>
400.394

> <EXACT_MASS>
400.117155011

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
41.108499043285406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1-methyl-1H-indol-3-yl)-4-(1-methyl-6-nitro-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.285132972333334

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.711756646639435

> <JCHEM_PKA_STRONGEST_BASIC>
-4.882589817155744

> <JCHEM_POLAR_SURFACE_AREA>
99.17

> <JCHEM_REFRACTIVITY>
110.54249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1-methyl-6-nitroindol-3-yl)-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254796
     RDKit          3D
1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol...
 46 50  0  0  0  0  0  0  0  0999 V2000
   -4.3201    1.6812    2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    1.0932    1.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    1.7148    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    0.8498   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    1.2009   -1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    0.8153   -1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   -0.0918   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -1.3689   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -1.7714    0.3813 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -3.0907    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740   -0.7313    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -0.6166    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    0.5555    1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    0.7138    1.8935 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.6075    1.7857    1.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967   -0.3266    2.6091 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.2379    1.6088    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546    1.5026   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    0.3158   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430    1.4702   -2.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242    1.3603   -3.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    2.2587   -3.4354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    2.1220   -2.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    2.6858   -2.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -0.3479   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -1.5866   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643   -2.5951   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -2.4349    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3899   -1.2064    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -0.1699    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450    2.7841    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4086    1.4747    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.2523    3.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    2.7722    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -2.0231   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -3.4662    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -3.1573    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314   -3.7833    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -1.4792    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    2.5521    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356    2.3260   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.8683   -4.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -1.7058   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -3.5693   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717   -3.2263    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153   -1.0156    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 23  5  1  0
 30 25  1  0
 19  7  1  0
 19 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 17 40  1  0
 18 41  1  0
 22 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 29 46  1  0
M  CHG  2  14   1  16  -1
M  END

HEADER    PROTEIN                                 13-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUN-17         0                                  
HETATM    1  C   UNK     0       5.317   0.978   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.071   1.884   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.607   1.408   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.701   2.654   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.607   3.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.071   3.424   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.216   4.454   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.895   5.960   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.431   6.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.286   5.406   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.208   1.884   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.454   0.978   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -2.208   3.424   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+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
HETATM   27  N   UNK     0       5.198  -2.843   0.000  0.00  0.00           N+1
HETATM   28  O   UNK     0       6.531  -2.073   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.198  -4.383   0.000  0.00  0.00           O-1
HETATM   30  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    4   12   16                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   12   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   18   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   20                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    HMDB0254796
HETATM    1  C1  UNL     1      -4.320   1.681   2.057  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.480   1.093   1.011  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.517   1.715   0.317  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.945   0.850  -0.595  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.905   1.201  -1.560  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.339   0.815  -1.645  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.142  -0.092  -0.823  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.986  -1.369  -0.419  1.00  0.00           C  
HETATM    9  N2  UNL     1       2.021  -1.771   0.381  1.00  0.00           N  
HETATM   10  C8  UNL     1       2.154  -3.091   0.980  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.874  -0.731   0.502  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.071  -0.617   1.206  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.778   0.556   1.191  1.00  0.00           C  
HETATM   14  N3  UNL     1       6.000   0.714   1.894  1.00  0.00           N1+
HETATM   15  O1  UNL     1       6.608   1.786   1.852  1.00  0.00           O  
HETATM   16  O2  UNL     1       6.497  -0.327   2.609  1.00  0.00           O1-
HETATM   17  C12 UNL     1       4.238   1.609   0.445  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.055   1.503  -0.252  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.354   0.316  -0.230  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.943   1.470  -2.837  1.00  0.00           C  
HETATM   21  O3  UNL     1       2.124   1.360  -3.272  1.00  0.00           O  
HETATM   22  N4  UNL     1      -0.028   2.259  -3.435  1.00  0.00           N  
HETATM   23  C16 UNL     1      -1.187   2.122  -2.678  1.00  0.00           C  
HETATM   24  O4  UNL     1      -2.298   2.686  -2.901  1.00  0.00           O  
HETATM   25  C17 UNL     1      -2.593  -0.348  -0.446  1.00  0.00           C  
HETATM   26  C18 UNL     1      -2.526  -1.587  -1.041  1.00  0.00           C  
HETATM   27  C19 UNL     1      -3.364  -2.595  -0.645  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.308  -2.435   0.351  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.390  -1.206   0.952  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.536  -0.170   0.553  1.00  0.00           C  
HETATM   31  H1  UNL     1      -4.245   2.784   2.032  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.409   1.475   1.829  1.00  0.00           H  
HETATM   33  H3  UNL     1      -4.153   1.252   3.048  1.00  0.00           H  
HETATM   34  H4  UNL     1      -2.278   2.772   0.510  1.00  0.00           H  
HETATM   35  H5  UNL     1       0.171  -2.023  -0.685  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.193  -3.466   0.876  1.00  0.00           H  
HETATM   37  H7  UNL     1       1.773  -3.157   2.002  1.00  0.00           H  
HETATM   38  H8  UNL     1       1.531  -3.783   0.351  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.412  -1.479   1.756  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.747   2.552   0.393  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.636   2.326  -0.819  1.00  0.00           H  
HETATM   42  H12 UNL     1       0.035   2.868  -4.295  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.804  -1.706  -1.830  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.307  -3.569  -1.112  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.972  -3.226   0.669  1.00  0.00           H  
HETATM   46  H16 UNL     1      -5.115  -1.016   1.751  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   30
CONECT    3    4    4   34
CONECT    4    5   25
CONECT    5    6    6   23
CONECT    6    7   20
CONECT    7    8    8   19
CONECT    8    9   35
CONECT    9   10   11
CONECT   10   36   37   38
CONECT   11   12   12   19
CONECT   12   13   39
CONECT   13   14   17   17
CONECT   14   15   15   16
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   20   21   21   22
CONECT   22   23   42
CONECT   23   24   24
CONECT   25   26   26   30
CONECT   26   27   43
CONECT   27   28   28   44
CONECT   28   29   45
CONECT   29   30   30   46
END

HMDB0254796
     RDKit          3D
1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol...
 46 50  0  0  0  0  0  0  0  0999 V2000
   -4.3201    1.6812    2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    1.0932    1.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    1.7148    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    0.8498   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    1.2009   -1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    0.8153   -1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   -0.0918   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -1.3689   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -1.7714    0.3813 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -3.0907    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740   -0.7313    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -0.6166    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    0.5555    1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    0.7138    1.8935 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.6075    1.7857    1.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967   -0.3266    2.6091 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.2379    1.6088    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546    1.5026   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    0.3158   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430    1.4702   -2.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242    1.3603   -3.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    2.2587   -3.4354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    2.1220   -2.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    2.6858   -2.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -0.3479   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -1.5866   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643   -2.5951   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -2.4349    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3899   -1.2064    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -0.1699    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450    2.7841    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4086    1.4747    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.2523    3.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    2.7722    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -2.0231   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -3.4662    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -3.1573    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314   -3.7833    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -1.4792    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    2.5521    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356    2.3260   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.8683   -4.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -1.7058   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -3.5693   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717   -3.2263    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153   -1.0156    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 23  5  1  0
 30 25  1  0
 19  7  1  0
 19 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 17 40  1  0
 18 41  1  0
 22 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 29 46  1  0
M  CHG  2  14   1  16  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₁₆N₄O₄

Average Molecular Weight

400.394

Monoisotopic Molecular Weight

400.117155011

IUPAC Name

3-(1-methyl-1H-indol-3-yl)-4-(1-methyl-6-nitro-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

Traditional Name

3-(1-methyl-6-nitroindol-3-yl)-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-dione

CAS Registry Number

Not Available

SMILES

CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(C)C2=CC(=CC=C12)[N+]([O-])=O

InChI Identifier

InChI=1S/C22H16N4O4/c1-24-10-15(13-5-3-4-6-17(13)24)19-20(22(28)23-21(19)27)16-11-25(2)18-9-12(26(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,23,27,28)

InChI Key

OVSKGTONMLKNPZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

N-alkylindoles

Direct Parent

N-alkylindoles

Alternative Parents

Substituents

N-alkylindole
Indole
Nitroaromatic compound
Maleimide
N-methylpyrrole
Substituted pyrrole
Benzenoid
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Pyrrole
Pyrroline
Heteroaromatic compound
Organic nitro compound
C-nitro compound
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Organic oxoazanium
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
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)

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	3.67	ALOGPS
logP	3.29	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.17 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	110.54 m³·mol⁻¹	ChemAxon
Polarizability	41.11 Å³	ChemAxon
Number of Rings	5	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]-	221.974	30932474
DeepCCS	[M+Na]+	197.359	30932474
AllCCS	[M+H]+	196.0	32859911
AllCCS	[M+H-H2O]+	193.1	32859911
AllCCS	[M+NH4]+	198.7	32859911
AllCCS	[M+Na]+	199.5	32859911
AllCCS	[M-H]-	195.6	32859911
AllCCS	[M+Na-2H]-	194.9	32859911
AllCCS	[M+HCOO]-	194.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-	CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(C)C2=CC(=CC=C12)[N+]([O-])=O	5400.9	Standard polar	33892256
1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-	CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(C)C2=CC(=CC=C12)[N+]([O-])=O	3709.7	Standard non polar	33892256
1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-	CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(C)C2=CC(=CC=C12)[N+]([O-])=O	4422.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-,1TMS,isomer #1	CN1C=C(C2=C(C3=CN(C)C4=CC([N+](=O)[O-])=CC=C34)C(=O)N([Si](C)(C)C)C2=O)C2=CC=CC=C21	3768.2	Semi standard non polar	33892256
1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-,1TMS,isomer #1	CN1C=C(C2=C(C3=CN(C)C4=CC([N+](=O)[O-])=CC=C34)C(=O)N([Si](C)(C)C)C2=O)C2=CC=CC=C21	3645.6	Standard non polar	33892256
1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-,1TMS,isomer #1	CN1C=C(C2=C(C3=CN(C)C4=CC([N+](=O)[O-])=CC=C34)C(=O)N([Si](C)(C)C)C2=O)C2=CC=CC=C21	4686.9	Standard polar	33892256
1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-,1TBDMS,isomer #1	CN1C=C(C2=C(C3=CN(C)C4=CC([N+](=O)[O-])=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C21	3987.4	Semi standard non polar	33892256
1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-,1TBDMS,isomer #1	CN1C=C(C2=C(C3=CN(C)C4=CC([N+](=O)[O-])=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C21	3865.3	Standard non polar	33892256
1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-,1TBDMS,isomer #1	CN1C=C(C2=C(C3=CN(C)C4=CC([N+](=O)[O-])=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C21	4641.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufr-0319100000-f22b0da96a42101610be	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)- 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 - 1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)- 10V, Positive-QTOF	splash10-0udi-0000900000-126d65a0f19650938ce0	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)- 20V, Positive-QTOF	splash10-0a4i-0006900000-5e51d449a082a7d1e345	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)- 40V, Positive-QTOF	splash10-0udi-1923000000-f6f38188e9c4b624b420	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)- 10V, Negative-QTOF	splash10-0002-0009100000-5ebcaa3230300173c5bf	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)- 20V, Negative-QTOF	splash10-0002-1009100000-9b8029d9464c514af533	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)- 40V, Negative-QTOF	splash10-0006-9702000000-aefd64264ad2bd43c66a	2017-07-26	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

DB05608

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4484856

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5327686

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 1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)- (HMDB0254796)

MOL for HMDB0254796 (1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-)

3D MOL for HMDB0254796 (1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-)

3D SDF for HMDB0254796 (1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-)

3D-SDF for HMDB0254796 (1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-)

PDB for HMDB0254796 (1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-)

3D PDB for HMDB0254796 (1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-)

SMILES for HMDB0254796 (1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-)

INCHI for HMDB0254796 (1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-)

Structure for HMDB0254796 (1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-)

3D Structure for HMDB0254796 (1H-Pyrrole-2,5-dione, 3-(1-methyl-1h-indol-3-yl)-4-(1-methyl-6-nitro-1h-indol-3-yl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra