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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:09:51 UTC

Update Date

2021-09-26 23:13:30 UTC

HMDB ID

HMDB0257261

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione

Description

Bisindolylmaleimide VIII 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 Bisindolylmaleimide VIII. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-[1-(3-aminopropyl)-1h-indol-3-yl]-4-(1-methyl-1h-indol-3-yl)-1h-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-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-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

BI8
  Mrv0541 02231215502D          

 30 34  0  0  0  0            999 V2000
    0.9385   -1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220   -2.1475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531   -1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -0.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    1.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    2.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    2.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    1.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925   -1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780   -0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -1.0447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  2  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0257261
     RDKit          3D
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5...
 52 56  0  0  0  0  0  0  0  0999 V2000
   -2.6886    0.0100    3.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673    0.1556    1.9040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -0.6376    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -0.2059   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -0.6940   -1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -0.9837   -2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -0.9165   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    0.0137   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451   -0.3421   -0.6394 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    0.3881   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    1.3571    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    2.0145    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3127    2.9765    1.7313 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -1.4914   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421   -2.2747    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812   -3.4623    1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -3.8440    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -3.0385    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -1.8597   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -1.4651   -3.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -1.8188   -4.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -1.4487   -3.8387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -0.9790   -2.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736   -0.8208   -2.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    0.9060   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156    1.7953   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080    2.8470   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568    2.9974    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347    2.1264    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    1.0980    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -0.4757    3.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855   -0.7017    3.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    0.9975    3.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -1.4696    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    0.8881   -2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412    0.9837   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548   -0.3300   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    0.7675    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    2.0782    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9085    1.1982    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083    2.4634   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    2.9945    2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2107    2.8225    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356   -2.0549    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163   -4.0973    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306   -4.7551    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616   -3.3304   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -1.7429   -4.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    1.6890   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950    3.5268   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4811    3.8296    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    2.3158    2.7921 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 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 14  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
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 22 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END

BI8
  Mrv0541 02231215502D          

 30 34  0  0  0  0            999 V2000
    0.9385   -1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220   -2.1475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531   -1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -0.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    1.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    2.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    2.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    1.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925   -1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780   -0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -1.0447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  2  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257261

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(CCCN)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)

> <INCHI_KEY>
UQHKJRCFSLMWIA-UHFFFAOYSA-N

> <FORMULA>
C24H22N4O2

> <MOLECULAR_WEIGHT>
398.4571

> <EXACT_MASS>
398.174275968

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.9395455497618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
1.6893204933484862

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.6138182001743

> <JCHEM_PKA_STRONGEST_BASIC>
10.406616775604393

> <JCHEM_POLAR_SURFACE_AREA>
82.05000000000001

> <JCHEM_REFRACTIVITY>
117.03719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[1-(3-aminopropyl)indol-3-yl]-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257261
     RDKit          3D
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5...
 52 56  0  0  0  0  0  0  0  0999 V2000
   -2.6886    0.0100    3.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673    0.1556    1.9040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -0.6376    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -0.2059   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -0.6940   -1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -0.9837   -2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -0.9165   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    0.0137   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451   -0.3421   -0.6394 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    0.3881   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    1.3571    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    2.0145    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3127    2.9765    1.7313 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -1.4914   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421   -2.2747    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812   -3.4623    1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -3.8440    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -3.0385    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -1.8597   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -1.4651   -3.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -1.8188   -4.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -1.4487   -3.8387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -0.9790   -2.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736   -0.8208   -2.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    0.9060   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156    1.7953   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080    2.8470   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568    2.9974    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347    2.1264    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    1.0980    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -0.4757    3.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855   -0.7017    3.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    0.9975    3.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -1.4696    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    0.8881   -2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412    0.9837   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548   -0.3300   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    0.7675    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    2.0782    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9085    1.1982    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083    2.4634   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    2.9945    2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2107    2.8225    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356   -2.0549    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163   -4.0973    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306   -4.7551    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616   -3.3304   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -1.7429   -4.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    1.6890   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950    3.5268   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4811    3.8296    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    2.3158    2.7921 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 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 14  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
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 22 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: BI8                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       1.752  -3.415   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -6.388  -4.009   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.881  -3.688   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.406  -2.224   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.899  -1.904   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.423  -0.439   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.959   0.037   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.328   0.807   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.860   0.968   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.487   2.375   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.581   3.621   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.050   3.460   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.423   2.053   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.959   1.577   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.287   2.482   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.287   4.022   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.959   4.927   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       1.752   4.498   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.657   3.252   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.197   3.252   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.752   2.006   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.228   0.542   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.692   0.066   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.026   0.836   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.360   0.066   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.360  -1.474   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.026  -2.244   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.692  -1.474   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.228  -1.950   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.323  -0.704   0.000  0.00  0.00           C+0
CONECT    1   29                                                            
CONECT    2    3                                                            
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6   14                                                       
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14    7   13   15                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   15   19   22                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   23   27   29                                                  
CONECT   29    1   28   30                                                  
CONECT   30   22   29                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    HMDB0257261
HETATM    1  C1  UNL     1      -2.689   0.010   3.356  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.767   0.156   1.904  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.150  -0.638   0.975  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.443  -0.206  -0.293  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.024  -0.694  -1.608  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.805  -0.984  -2.020  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.482  -0.917  -1.316  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.502   0.014  -1.416  1.00  0.00           C  
HETATM    9  N2  UNL     1       2.545  -0.342  -0.639  1.00  0.00           N  
HETATM   10  C8  UNL     1       3.817   0.388  -0.498  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.801   1.357   0.647  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.169   2.014   0.668  1.00  0.00           C  
HETATM   13  N3  UNL     1       5.313   2.976   1.731  1.00  0.00           N  
HETATM   14  C11 UNL     1       2.241  -1.491  -0.025  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.942  -2.275   0.852  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.381  -3.462   1.347  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.134  -3.844   0.959  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.434  -3.038   0.069  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.972  -1.860  -0.431  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.864  -1.465  -3.426  1.00  0.00           C  
HETATM   21  O1  UNL     1       0.126  -1.819  -4.108  1.00  0.00           O  
HETATM   22  N4  UNL     1      -2.212  -1.449  -3.839  1.00  0.00           N  
HETATM   23  C18 UNL     1      -2.944  -0.979  -2.735  1.00  0.00           C  
HETATM   24  O2  UNL     1      -4.174  -0.821  -2.686  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.281   0.906  -0.103  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.916   1.795  -0.941  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.708   2.847  -0.493  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.857   2.997   0.867  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.235   2.126   1.742  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.458   1.098   1.259  1.00  0.00           C  
HETATM   31  H1  UNL     1      -3.647  -0.476   3.685  1.00  0.00           H  
HETATM   32  H2  UNL     1      -1.885  -0.702   3.614  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.549   0.997   3.853  1.00  0.00           H  
HETATM   34  H4  UNL     1      -1.537  -1.470   1.212  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.417   0.888  -2.047  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.941   0.984  -1.426  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.655  -0.330  -0.460  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.730   0.767   1.610  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.991   2.078   0.582  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.908   1.198   0.840  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.408   2.463  -0.315  1.00  0.00           H  
HETATM   42  H12 UNL     1       4.490   2.995   2.374  1.00  0.00           H  
HETATM   43  H13 UNL     1       6.211   2.822   2.241  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.936  -2.055   1.215  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.916  -4.097   2.040  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.631  -4.755   1.301  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.562  -3.330  -0.249  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.523  -1.743  -4.789  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.787   1.689  -2.010  1.00  0.00           H  
HETATM   50  H20 UNL     1      -5.195   3.527  -1.180  1.00  0.00           H  
HETATM   51  H21 UNL     1      -5.481   3.830   1.191  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.402   2.316   2.792  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   14
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   42   43
CONECT   14   15   15   19
CONECT   15   16   44
CONECT   16   17   17   45
CONECT   17   18   46
CONECT   18   19   19   47
CONECT   20   21   21   22
CONECT   22   23   48
CONECT   23   24   24
CONECT   25   26   26   30
CONECT   26   27   49
CONECT   27   28   28   50
CONECT   28   29   51
CONECT   29   30   30   52
END

HMDB0257261
     RDKit          3D
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5...
 52 56  0  0  0  0  0  0  0  0999 V2000
   -2.6886    0.0100    3.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673    0.1556    1.9040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -0.6376    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -0.2059   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -0.6940   -1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -0.9837   -2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -0.9165   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    0.0137   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451   -0.3421   -0.6394 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    0.3881   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    1.3571    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    2.0145    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3127    2.9765    1.7313 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -1.4914   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421   -2.2747    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812   -3.4623    1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -3.8440    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -3.0385    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -1.8597   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -1.4651   -3.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -1.8188   -4.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -1.4487   -3.8387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -0.9790   -2.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736   -0.8208   -2.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    0.9060   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156    1.7953   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080    2.8470   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568    2.9974    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347    2.1264    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    1.0980    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -0.4757    3.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855   -0.7017    3.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    0.9975    3.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -1.4696    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    0.8881   -2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412    0.9837   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548   -0.3300   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    0.7675    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    2.0782    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9085    1.1982    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083    2.4634   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    2.9945    2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2107    2.8225    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356   -2.0549    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163   -4.0973    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306   -4.7551    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616   -3.3304   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -1.7429   -4.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    1.6890   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950    3.5268   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4811    3.8296    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    2.3158    2.7921 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 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 14  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
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 22 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bis VIII	MeSH
Bisindolylmaleimide VIII	MeSH

Chemical Formula

C₂₄H₂₂N₄O₂

Average Molecular Weight

398.4571

Monoisotopic Molecular Weight

398.174275968

IUPAC Name

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

Traditional Name

3-[1-(3-aminopropyl)indol-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(CCCN)C2=C1C=CC=C2

InChI Identifier

InChI=1S/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)

InChI Key

UQHKJRCFSLMWIA-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
Maleimide
N-methylpyrrole
Benzenoid
Substituted pyrrole
Carboxylic acid imide
Dicarboximide
Heteroaromatic compound
Carboxylic acid imide, n-unsubstituted
Pyrroline
Pyrrole
Amino acid or derivatives
Carboxylic acid derivative
Azacycle
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Carbonyl group
Organooxygen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.25	ALOGPS
logP	1.69	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	10.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	117.04 m³·mol⁻¹	ChemAxon
Polarizability	43.94 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]-	222.844	30932474
DeepCCS	[M+Na]+	198.072	30932474
AllCCS	[M+H]+	198.1	32859911
AllCCS	[M+H-H2O]+	195.4	32859911
AllCCS	[M+NH4]+	200.7	32859911
AllCCS	[M+Na]+	201.4	32859911
AllCCS	[M-H]-	200.8	32859911
AllCCS	[M+Na-2H]-	200.9	32859911
AllCCS	[M+HCOO]-	201.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione	CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(CCCN)C2=C1C=CC=C2	5170.2	Standard polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione	CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(CCCN)C2=C1C=CC=C2	3811.4	Standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione	CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(CCCN)C2=C1C=CC=C2	4241.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,1TMS,isomer #1	CN1C=C(C2=C(C3=CN(CCCN[Si](C)(C)C)C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	4078.1	Semi standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,1TMS,isomer #1	CN1C=C(C2=C(C3=CN(CCCN[Si](C)(C)C)C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	3896.8	Standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,1TMS,isomer #1	CN1C=C(C2=C(C3=CN(CCCN[Si](C)(C)C)C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	5119.0	Standard polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,1TMS,isomer #2	CN1C=C(C2=C(C3=CN(CCCN)C4=CC=CC=C34)C(=O)N([Si](C)(C)C)C2=O)C2=CC=CC=C21	3761.4	Semi standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,1TMS,isomer #2	CN1C=C(C2=C(C3=CN(CCCN)C4=CC=CC=C34)C(=O)N([Si](C)(C)C)C2=O)C2=CC=CC=C21	3599.9	Standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,1TMS,isomer #2	CN1C=C(C2=C(C3=CN(CCCN)C4=CC=CC=C34)C(=O)N([Si](C)(C)C)C2=O)C2=CC=CC=C21	5045.2	Standard polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,2TMS,isomer #1	CN1C=C(C2=C(C3=CN(CCCN([Si](C)(C)C)[Si](C)(C)C)C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	4078.4	Semi standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,2TMS,isomer #1	CN1C=C(C2=C(C3=CN(CCCN([Si](C)(C)C)[Si](C)(C)C)C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	3952.3	Standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,2TMS,isomer #1	CN1C=C(C2=C(C3=CN(CCCN([Si](C)(C)C)[Si](C)(C)C)C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	4903.9	Standard polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,2TMS,isomer #2	CN1C=C(C2=C(C3=CN(CCCN[Si](C)(C)C)C4=CC=CC=C34)C(=O)N([Si](C)(C)C)C2=O)C2=CC=CC=C21	3746.4	Semi standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,2TMS,isomer #2	CN1C=C(C2=C(C3=CN(CCCN[Si](C)(C)C)C4=CC=CC=C34)C(=O)N([Si](C)(C)C)C2=O)C2=CC=CC=C21	3751.6	Standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,2TMS,isomer #2	CN1C=C(C2=C(C3=CN(CCCN[Si](C)(C)C)C4=CC=CC=C34)C(=O)N([Si](C)(C)C)C2=O)C2=CC=CC=C21	4546.0	Standard polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,3TMS,isomer #1	CN1C=C(C2=C(C3=CN(CCCN([Si](C)(C)C)[Si](C)(C)C)C4=CC=CC=C34)C(=O)N([Si](C)(C)C)C2=O)C2=CC=CC=C21	3792.8	Semi standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,3TMS,isomer #1	CN1C=C(C2=C(C3=CN(CCCN([Si](C)(C)C)[Si](C)(C)C)C4=CC=CC=C34)C(=O)N([Si](C)(C)C)C2=O)C2=CC=CC=C21	3805.1	Standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,3TMS,isomer #1	CN1C=C(C2=C(C3=CN(CCCN([Si](C)(C)C)[Si](C)(C)C)C4=CC=CC=C34)C(=O)N([Si](C)(C)C)C2=O)C2=CC=CC=C21	4391.7	Standard polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,1TBDMS,isomer #1	CN1C=C(C2=C(C3=CN(CCCN[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	4277.8	Semi standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,1TBDMS,isomer #1	CN1C=C(C2=C(C3=CN(CCCN[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	4048.9	Standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,1TBDMS,isomer #1	CN1C=C(C2=C(C3=CN(CCCN[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	5095.5	Standard polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,1TBDMS,isomer #2	CN1C=C(C2=C(C3=CN(CCCN)C4=CC=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C21	3951.9	Semi standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,1TBDMS,isomer #2	CN1C=C(C2=C(C3=CN(CCCN)C4=CC=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C21	3810.0	Standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,1TBDMS,isomer #2	CN1C=C(C2=C(C3=CN(CCCN)C4=CC=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C21	4975.5	Standard polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,2TBDMS,isomer #1	CN1C=C(C2=C(C3=CN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	4476.4	Semi standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,2TBDMS,isomer #1	CN1C=C(C2=C(C3=CN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	4268.3	Standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,2TBDMS,isomer #1	CN1C=C(C2=C(C3=CN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)NC2=O)C2=CC=CC=C21	4837.1	Standard polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,2TBDMS,isomer #2	CN1C=C(C2=C(C3=CN(CCCN[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C21	4154.6	Semi standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,2TBDMS,isomer #2	CN1C=C(C2=C(C3=CN(CCCN[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C21	4085.5	Standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,2TBDMS,isomer #2	CN1C=C(C2=C(C3=CN(CCCN[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C21	4570.0	Standard polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,3TBDMS,isomer #1	CN1C=C(C2=C(C3=CN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C21	4403.7	Semi standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,3TBDMS,isomer #1	CN1C=C(C2=C(C3=CN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C21	4261.9	Standard non polar	33892256
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione,3TBDMS,isomer #1	CN1C=C(C2=C(C3=CN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C4=CC=CC=C34)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C21	4447.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-5009000000-406c96316ed035138228	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-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-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione 10V, Negative-QTOF	splash10-0002-0009000000-d590c65f7a12165235f6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione 20V, Negative-QTOF	splash10-002e-1019000000-0acf67ab2101135e847e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione 40V, Negative-QTOF	splash10-0006-9567000000-95f4a858dc3d01b695c9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione 10V, Positive-QTOF	splash10-000t-0009000000-533ed4bd02ad37275b78	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione 20V, Positive-QTOF	splash10-001l-3109000000-b8266ecf08ecd694ee41	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione 40V, Positive-QTOF	splash10-0536-9523000000-0eebd9a59d2612044a18	2017-07-25	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

DB01946

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2310

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione (HMDB0257261)

MOL for HMDB0257261 (3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione)

3D MOL for HMDB0257261 (3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione)

3D SDF for HMDB0257261 (3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione)

3D-SDF for HMDB0257261 (3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione)

PDB for HMDB0257261 (3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione)

3D PDB for HMDB0257261 (3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione)

SMILES for HMDB0257261 (3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione)

INCHI for HMDB0257261 (3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione)

Structure for HMDB0257261 (3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione)

3D Structure for HMDB0257261 (3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1-methyl-1H-indol-3-YL)-1H-pyrrole-2,5-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra