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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:49:30 UTC

Update Date

2021-09-26 23:03:28 UTC

HMDB ID

HMDB0251466

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole

Description

6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole, also known as 4',6-bis(2'imidazolinyl-4',5'-H)-2-phenylindole or diimidazolinophenylindol, belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group. Based on a literature review very few articles have been published on 6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-(4,5-dihydro-1h-imidazol-2-yl)-2-(4-(4,5-dihydro-1h-imidazol-2-yl)phenyl)-1h-indole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole 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


  Mrv1652309112110492D          

 25 29  0  0  0  0            999 V2000
   -5.1980   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    0.9475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -0.2085    0.0000 N   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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
M  END

HMDB0251466
     RDKit          3D
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1...
 44 48  0  0  0  0  0  0  0  0999 V2000
    3.8487   -0.5830   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677   -0.6351   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -0.2005   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814   -0.2478   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605   -0.6924   -1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -0.5532   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457   -0.8216   -2.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -0.5772   -1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657   -0.0649   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149    0.1923    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972    0.6651    1.3728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4091    0.7974    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0470    0.5555    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270   -0.0450   -0.4563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491    0.2074    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -0.0387   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    0.1358    0.3942 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.2638    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    0.2987    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -0.1210    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392   -0.0737    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186   -0.4352   -0.5462 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -0.2830   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    0.5393    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129    0.3772    1.4669 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -0.9225   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -1.0034   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -1.0731   -2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -1.2321   -3.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938   -0.7857   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7979    0.0772    2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5744    1.8652    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9224   -0.1189    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2711    1.5085   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064   -0.5906   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    0.6143    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    0.5089    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    0.6052    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    0.6633    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5485   -1.2509    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863    0.2619   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5147    0.0603    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.5977    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    0.5545    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
  3 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20  1  1  0
 25 21  1  0
 17  4  1  0
 16  6  1  0
 14 10  1  0
  1 26  1  0
  2 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
M  END


  Mrv1652309112110492D          

 25 29  0  0  0  0            999 V2000
   -5.1980   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    0.9475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -0.2085    0.0000 N   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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251466

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CN=C(N1)C1=CC=C(C=C1)C1=CC2=C(N1)C=C(C=C2)C1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N5/c1-3-14(19-21-7-8-22-19)4-2-13(1)17-11-15-5-6-16(12-18(15)25-17)20-23-9-10-24-20/h1-6,11-12,25H,7-10H2,(H,21,22)(H,23,24)

> <INCHI_KEY>
DOETVZCFKJCYJV-UHFFFAOYSA-N

> <FORMULA>
C20H19N5

> <MOLECULAR_WEIGHT>
329.407

> <EXACT_MASS>
329.164045632

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86246365330542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indole

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.139692286

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.457110933944364

> <JCHEM_PKA_STRONGEST_BASIC>
9.692212800620652

> <JCHEM_POLAR_SURFACE_AREA>
64.57

> <JCHEM_REFRACTIVITY>
100.07799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251466
     RDKit          3D
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1...
 44 48  0  0  0  0  0  0  0  0999 V2000
    3.8487   -0.5830   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677   -0.6351   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -0.2005   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814   -0.2478   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605   -0.6924   -1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -0.5532   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457   -0.8216   -2.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -0.5772   -1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657   -0.0649   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149    0.1923    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972    0.6651    1.3728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4091    0.7974    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0470    0.5555    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270   -0.0450   -0.4563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491    0.2074    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -0.0387   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    0.1358    0.3942 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.2638    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    0.2987    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -0.1210    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392   -0.0737    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186   -0.4352   -0.5462 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -0.2830   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    0.5393    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129    0.3772    1.4669 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -0.9225   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -1.0034   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -1.0731   -2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -1.2321   -3.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938   -0.7857   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7979    0.0772    2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5744    1.8652    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9224   -0.1189    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2711    1.5085   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064   -0.5906   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    0.6143    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    0.5089    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    0.6052    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    0.6633    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5485   -1.2509    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863    0.2619   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5147    0.0603    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.5977    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    0.5545    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
  3 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20  1  1  0
 25 21  1  0
 17  4  1  0
 16  6  1  0
 14 10  1  0
  1 26  1  0
  2 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  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      -9.703  -2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.703  -0.533   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -8.238  -0.057   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -7.333  -1.303   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -8.238  -2.549   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -5.793  -1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.023  -2.637   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.198   0.237   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       5.359   1.769   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.865   2.089   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.635   0.755   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       6.605  -0.389   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   14                                                       
CONECT   21   18   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0251466
HETATM    1  C1  UNL     1       3.849  -0.583  -1.096  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.468  -0.635  -1.315  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.626  -0.200  -0.288  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.181  -0.248  -0.499  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.461  -0.692  -1.647  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.809  -0.553  -1.387  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.946  -0.822  -2.129  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.197  -0.577  -1.602  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.366  -0.065  -0.338  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.715   0.192   0.214  1.00  0.00           C  
HETATM   11  N1  UNL     1      -5.997   0.665   1.373  1.00  0.00           N  
HETATM   12  C11 UNL     1      -7.409   0.797   1.610  1.00  0.00           C  
HETATM   13  C12 UNL     1      -8.047   0.556   0.243  1.00  0.00           C  
HETATM   14  N2  UNL     1      -6.927  -0.045  -0.456  1.00  0.00           N  
HETATM   15  C13 UNL     1      -3.249   0.207   0.411  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.982  -0.039  -0.119  1.00  0.00           C  
HETATM   17  N3  UNL     1      -0.753   0.136   0.394  1.00  0.00           N  
HETATM   18  C15 UNL     1       2.144   0.264   0.900  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.510   0.299   1.075  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.380  -0.121   0.087  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.839  -0.074   0.299  1.00  0.00           C  
HETATM   22  N4  UNL     1       6.719  -0.435  -0.546  1.00  0.00           N  
HETATM   23  C19 UNL     1       8.062  -0.283  -0.080  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.917   0.539   1.183  1.00  0.00           C  
HETATM   25  N5  UNL     1       6.513   0.377   1.467  1.00  0.00           N  
HETATM   26  H1  UNL     1       4.501  -0.923  -1.899  1.00  0.00           H  
HETATM   27  H2  UNL     1       2.087  -1.003  -2.256  1.00  0.00           H  
HETATM   28  H3  UNL     1       0.012  -1.073  -2.563  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.830  -1.232  -3.142  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.094  -0.786  -2.178  1.00  0.00           H  
HETATM   31  H6  UNL     1      -7.798   0.077   2.358  1.00  0.00           H  
HETATM   32  H7  UNL     1      -7.574   1.865   1.933  1.00  0.00           H  
HETATM   33  H8  UNL     1      -8.922  -0.119   0.311  1.00  0.00           H  
HETATM   34  H9  UNL     1      -8.271   1.508  -0.279  1.00  0.00           H  
HETATM   35  H10 UNL     1      -7.006  -0.591  -1.353  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.379   0.614   1.415  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.541   0.509   1.336  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.520   0.605   1.708  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.951   0.663   2.010  1.00  0.00           H  
HETATM   40  H15 UNL     1       8.548  -1.251   0.081  1.00  0.00           H  
HETATM   41  H16 UNL     1       8.686   0.262  -0.843  1.00  0.00           H  
HETATM   42  H17 UNL     1       8.515   0.060   2.007  1.00  0.00           H  
HETATM   43  H18 UNL     1       8.218   1.598   1.040  1.00  0.00           H  
HETATM   44  H19 UNL     1       6.027   0.555   2.381  1.00  0.00           H  
CONECT    1    2    2   20   26
CONECT    2    3   27
CONECT    3    4   18   18
CONECT    4    5    5   17
CONECT    5    6   28
CONECT    6    7    7   16
CONECT    7    8   29
CONECT    8    9    9   30
CONECT    9   10   15
CONECT   10   11   11   14
CONECT   11   12
CONECT   12   13   31   32
CONECT   13   14   33   34
CONECT   14   35
CONECT   15   16   16   36
CONECT   16   17
CONECT   17   37
CONECT   18   19   38
CONECT   19   20   20   39
CONECT   20   21
CONECT   21   22   22   25
CONECT   22   23
CONECT   23   24   40   41
CONECT   24   25   42   43
CONECT   25   44
END

HMDB0251466
     RDKit          3D
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1...
 44 48  0  0  0  0  0  0  0  0999 V2000
    3.8487   -0.5830   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677   -0.6351   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -0.2005   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814   -0.2478   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605   -0.6924   -1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -0.5532   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457   -0.8216   -2.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -0.5772   -1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657   -0.0649   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149    0.1923    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972    0.6651    1.3728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4091    0.7974    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0470    0.5555    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270   -0.0450   -0.4563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491    0.2074    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -0.0387   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    0.1358    0.3942 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.2638    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    0.2987    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -0.1210    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392   -0.0737    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186   -0.4352   -0.5462 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -0.2830   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    0.5393    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129    0.3772    1.4669 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -0.9225   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -1.0034   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -1.0731   -2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -1.2321   -3.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938   -0.7857   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7979    0.0772    2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5744    1.8652    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9224   -0.1189    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2711    1.5085   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064   -0.5906   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    0.6143    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    0.5089    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    0.6052    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    0.6633    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5485   -1.2509    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863    0.2619   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5147    0.0603    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.5977    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    0.5545    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
  3 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20  1  1  0
 25 21  1  0
 17  4  1  0
 16  6  1  0
 14 10  1  0
  1 26  1  0
  2 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4',6-Bis(2'imidazolinyl-4',5'-H)-2-phenylindole	HMDB
Diimidazolinophenylindol	HMDB

Chemical Formula

C₂₀H₁₉N₅

Average Molecular Weight

329.407

Monoisotopic Molecular Weight

329.164045632

IUPAC Name

6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indole

Traditional Name

6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indole

CAS Registry Number

Not Available

SMILES

C1CN=C(N1)C1=CC=C(C=C1)C1=CC2=C(N1)C=C(C=C2)C1=NCCN1

InChI Identifier

InChI=1S/C20H19N5/c1-3-14(19-21-7-8-22-19)4-2-13(1)17-11-15-5-6-16(12-18(15)25-17)20-23-9-10-24-20/h1-6,11-12,25H,7-10H2,(H,21,22)(H,23,24)

InChI Key

DOETVZCFKJCYJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

2-phenylindoles

Alternative Parents

Substituents

2-phenylindole
2-phenylpyrrole
Monocyclic benzene moiety
Imidolactam
Substituted pyrrole
Benzenoid
2-imidazoline
Heteroaromatic compound
Pyrrole
Amidine
Carboxylic acid amidine
Azacycle
Organic 1,3-dipolar compound
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organonitrogen 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	2.79	ALOGPS
logP	2.14	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.46	ChemAxon
pKa (Strongest Basic)	9.69	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	64.57 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.08 m³·mol⁻¹	ChemAxon
Polarizability	38.86 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+H]+	185.184	30932474
DeepCCS	[M-H]-	182.774	30932474
DeepCCS	[M-2H]-	217.118	30932474
DeepCCS	[M+Na]+	192.345	30932474
AllCCS	[M+H]+	182.9	32859911
AllCCS	[M+H-H2O]+	179.6	32859911
AllCCS	[M+NH4]+	186.0	32859911
AllCCS	[M+Na]+	186.9	32859911
AllCCS	[M-H]-	187.2	32859911
AllCCS	[M+Na-2H]-	186.7	32859911
AllCCS	[M+HCOO]-	186.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.6776 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.16 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	824.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	301.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	153.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	200.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	175.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	356.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	285.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	642.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	741.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	361.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	989.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	273.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	521.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	435.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	51.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole	C1CN=C(N1)C1=CC=C(C=C1)C1=CC2=C(N1)C=C(C=C2)C1=NCCN1	4681.5	Standard polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole	C1CN=C(N1)C1=CC=C(C=C1)C1=CC2=C(N1)C=C(C=C2)C1=NCCN1	3705.8	Standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole	C1CN=C(N1)C1=CC=C(C=C1)C1=CC2=C(N1)C=C(C=C2)C1=NCCN1	4007.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,1TMS,isomer #1	C[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4)C=C3[NH]2)C=C1	3720.1	Semi standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,1TMS,isomer #1	C[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4)C=C3[NH]2)C=C1	3730.3	Standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,1TMS,isomer #1	C[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4)C=C3[NH]2)C=C1	5321.3	Standard polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,1TMS,isomer #2	C[Si](C)(C)N1C(C2=CC=C(C3=NCCN3)C=C2)=CC2=CC=C(C3=NCCN3)C=C21	3728.0	Semi standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,1TMS,isomer #2	C[Si](C)(C)N1C(C2=CC=C(C3=NCCN3)C=C2)=CC2=CC=C(C3=NCCN3)C=C21	3723.6	Standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,1TMS,isomer #2	C[Si](C)(C)N1C(C2=CC=C(C3=NCCN3)C=C2)=CC2=CC=C(C3=NCCN3)C=C21	5575.2	Standard polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,1TMS,isomer #3	C[Si](C)(C)N1CCN=C1C1=CC=C2C=C(C3=CC=C(C4=NCCN4)C=C3)[NH]C2=C1	3723.6	Semi standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,1TMS,isomer #3	C[Si](C)(C)N1CCN=C1C1=CC=C2C=C(C3=CC=C(C4=NCCN4)C=C3)[NH]C2=C1	3724.6	Standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,1TMS,isomer #3	C[Si](C)(C)N1CCN=C1C1=CC=C2C=C(C3=CC=C(C4=NCCN4)C=C3)[NH]C2=C1	5316.7	Standard polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,2TMS,isomer #1	C[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4[Si](C)(C)C)C=C3[NH]2)C=C1	3750.2	Semi standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,2TMS,isomer #1	C[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4[Si](C)(C)C)C=C3[NH]2)C=C1	3720.1	Standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,2TMS,isomer #1	C[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4[Si](C)(C)C)C=C3[NH]2)C=C1	4921.3	Standard polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,2TMS,isomer #2	C[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4)C=C3N2[Si](C)(C)C)C=C1	3729.9	Semi standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,2TMS,isomer #2	C[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4)C=C3N2[Si](C)(C)C)C=C1	3692.3	Standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,2TMS,isomer #2	C[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4)C=C3N2[Si](C)(C)C)C=C1	5208.4	Standard polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,2TMS,isomer #3	C[Si](C)(C)N1CCN=C1C1=CC=C2C=C(C3=CC=C(C4=NCCN4)C=C3)N([Si](C)(C)C)C2=C1	3751.0	Semi standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,2TMS,isomer #3	C[Si](C)(C)N1CCN=C1C1=CC=C2C=C(C3=CC=C(C4=NCCN4)C=C3)N([Si](C)(C)C)C2=C1	3689.0	Standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,2TMS,isomer #3	C[Si](C)(C)N1CCN=C1C1=CC=C2C=C(C3=CC=C(C4=NCCN4)C=C3)N([Si](C)(C)C)C2=C1	5202.8	Standard polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,3TMS,isomer #1	C[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4[Si](C)(C)C)C=C3N2[Si](C)(C)C)C=C1	3748.4	Semi standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,3TMS,isomer #1	C[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4[Si](C)(C)C)C=C3N2[Si](C)(C)C)C=C1	3680.9	Standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,3TMS,isomer #1	C[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4[Si](C)(C)C)C=C3N2[Si](C)(C)C)C=C1	4731.9	Standard polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4)C=C3[NH]2)C=C1	3956.9	Semi standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4)C=C3[NH]2)C=C1	3937.3	Standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4)C=C3[NH]2)C=C1	5420.4	Standard polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(C2=CC=C(C3=NCCN3)C=C2)=CC2=CC=C(C3=NCCN3)C=C21	3926.1	Semi standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(C2=CC=C(C3=NCCN3)C=C2)=CC2=CC=C(C3=NCCN3)C=C21	3948.4	Standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(C2=CC=C(C3=NCCN3)C=C2)=CC2=CC=C(C3=NCCN3)C=C21	5593.2	Standard polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C2C=C(C3=CC=C(C4=NCCN4)C=C3)[NH]C2=C1	3956.2	Semi standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C2C=C(C3=CC=C(C4=NCCN4)C=C3)[NH]C2=C1	3927.4	Standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C2C=C(C3=CC=C(C4=NCCN4)C=C3)[NH]C2=C1	5413.3	Standard polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4[Si](C)(C)C(C)(C)C)C=C3[NH]2)C=C1	4157.9	Semi standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4[Si](C)(C)C(C)(C)C)C=C3[NH]2)C=C1	4135.4	Standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4[Si](C)(C)C(C)(C)C)C=C3[NH]2)C=C1	5003.9	Standard polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4)C=C3N2[Si](C)(C)C(C)(C)C)C=C1	4160.3	Semi standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4)C=C3N2[Si](C)(C)C(C)(C)C)C=C1	4124.8	Standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4)C=C3N2[Si](C)(C)C(C)(C)C)C=C1	5251.6	Standard polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C2C=C(C3=CC=C(C4=NCCN4)C=C3)N([Si](C)(C)C(C)(C)C)C2=C1	4183.9	Semi standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C2C=C(C3=CC=C(C4=NCCN4)C=C3)N([Si](C)(C)C(C)(C)C)C2=C1	4115.3	Standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C2C=C(C3=CC=C(C4=NCCN4)C=C3)N([Si](C)(C)C(C)(C)C)C2=C1	5249.3	Standard polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4[Si](C)(C)C(C)(C)C)C=C3N2[Si](C)(C)C(C)(C)C)C=C1	4304.9	Semi standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4[Si](C)(C)C(C)(C)C)C=C3N2[Si](C)(C)C(C)(C)C)C=C1	4332.7	Standard non polar	33892256
6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN=C1C1=CC=C(C2=CC3=CC=C(C4=NCCN4[Si](C)(C)C(C)(C)C)C=C3N2[Si](C)(C)C(C)(C)C)C=C1	4786.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0nmi-0393000000-24d813e7b5ff35ae2213	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole 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 - 6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole 10V, Positive-QTOF	splash10-001i-0009000000-dd30e71c9caac9d17a02	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole 20V, Positive-QTOF	splash10-001i-0009000000-7833f401a753ac8b3195	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole 40V, Positive-QTOF	splash10-01p9-0094000000-ab2526b01b6e8be04416	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole 10V, Negative-QTOF	splash10-004i-0009000000-67712f8ec5b10c3b3fa3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole 20V, Negative-QTOF	splash10-004i-0019000000-bf0e8aea32d83dc75c89	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole 40V, Negative-QTOF	splash10-0imr-0097000000-18f5dd8912d187dc1068	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

C00002327

Chemspider ID

43108

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

47363

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 6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole (HMDB0251466)

MOL for HMDB0251466 (6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole)

3D MOL for HMDB0251466 (6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole)

3D SDF for HMDB0251466 (6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole)

3D-SDF for HMDB0251466 (6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole)

PDB for HMDB0251466 (6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole)

3D PDB for HMDB0251466 (6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole)

SMILES for HMDB0251466 (6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole)

INCHI for HMDB0251466 (6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole)

Structure for HMDB0251466 (6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole)

3D Structure for HMDB0251466 (6-(4,5-Dihydro-1H-imidazol-2-yl)-2-(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-1H-indole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra