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Showing metabocard for 1-Methyl-2-phenylindole (HMDB0243925)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:08:16 UTC
Update Date2021-09-26 22:51:18 UTC
HMDB IDHMDB0243925
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Methyl-2-phenylindole
Description1-Methyl-2-phenylindole 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 a significant number of articles have been published on 1-Methyl-2-phenylindole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-methyl-2-phenylindole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Methyl-2-phenylindole 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243925 (1-Methyl-2-phenylindole)


  Mrv1652309102123082D          

 16 18  0  0  0  0            999 V2000
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0243925 (1-Methyl-2-phenylindole)

HMDB0243925
     RDKit          3D
1-Methyl-2-phenylindole
 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.2540   -0.7853   -2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -0.3201   -0.7973 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    0.0688    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279    0.1617    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601    0.6027    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    0.7102    1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    0.3973    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359   -0.0306   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387   -0.1483   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    0.4207    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645    0.2352    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486    0.4209    1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762    0.1455    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   -0.3245   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849   -0.5127   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703   -0.2332   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -1.7577   -2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -1.0735   -2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   -0.0171   -2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    0.8585    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    1.0557    2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986    0.4990    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -0.2986   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -0.4869   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    0.7861    2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168    0.7860    2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2163    0.2811    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239   -0.5562   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008   -0.8848   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
  9  4  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END
Download

3D SDF for HMDB0243925 (1-Methyl-2-phenylindole)


  Mrv1652309102123082D          

 16 18  0  0  0  0            999 V2000
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243925

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=CC2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N/c1-16-14-10-6-5-9-13(14)11-15(16)12-7-3-2-4-8-12/h2-11H,1H3

> <INCHI_KEY>
SFWZZSXCWQTORH-UHFFFAOYSA-N

> <FORMULA>
C15H13N

> <MOLECULAR_WEIGHT>
207.276

> <EXACT_MASS>
207.104799423

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.33318516036261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-2-phenyl-1H-indole

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
3.862910360333333

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
4.93

> <JCHEM_REFRACTIVITY>
67.05490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-2-phenylindole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0243925 (1-Methyl-2-phenylindole)

HMDB0243925
     RDKit          3D
1-Methyl-2-phenylindole
 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.2540   -0.7853   -2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -0.3201   -0.7973 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    0.0688    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279    0.1617    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601    0.6027    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    0.7102    1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    0.3973    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359   -0.0306   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387   -0.1483   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    0.4207    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645    0.2352    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486    0.4209    1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762    0.1455    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   -0.3245   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849   -0.5127   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703   -0.2332   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -1.7577   -2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -1.0735   -2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   -0.0171   -2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    0.8585    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    1.0557    2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986    0.4990    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -0.2986   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -0.4869   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    0.7861    2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168    0.7860    2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2163    0.2811    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239   -0.5562   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008   -0.8848   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
  9  4  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END
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PDB for HMDB0243925 (1-Methyl-2-phenylindole)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END
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3D PDB for HMDB0243925 (1-Methyl-2-phenylindole)

COMPND    HMDB0243925
HETATM    1  C1  UNL     1      -0.254  -0.785  -2.121  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.586  -0.320  -0.797  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.276   0.069   0.134  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.728   0.162   0.164  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.360   0.603   1.343  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.719   0.710   1.421  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.541   0.397   0.364  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.936  -0.031  -0.782  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.539  -0.148  -0.883  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.532   0.421   1.233  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.865   0.235   0.938  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.049   0.421   1.640  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.276   0.145   1.079  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.273  -0.324  -0.215  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.085  -0.513  -0.925  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.870  -0.233  -0.351  1.00  0.00           C  
HETATM   17  H1  UNL     1       0.291  -1.758  -2.121  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.226  -1.073  -2.652  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.152  -0.017  -2.796  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.770   0.859   2.195  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.201   1.056   2.348  1.00  0.00           H  
HETATM   22  H6  UNL     1       5.599   0.499   0.477  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.533  -0.299  -1.669  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.119  -0.487  -1.806  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.190   0.786   2.183  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.017   0.786   2.640  1.00  0.00           H  
HETATM   27  H11 UNL     1      -5.216   0.281   1.605  1.00  0.00           H  
HETATM   28  H12 UNL     1      -5.224  -0.556  -0.700  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.101  -0.885  -1.947  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   16
CONECT    3    4   10   10
CONECT    4    5    5    9
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   24
CONECT   10   11   25
CONECT   11   12   12   16
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   15   28
CONECT   15   16   16   29
END
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SMILES for HMDB0243925 (1-Methyl-2-phenylindole)

CN1C(=CC2=CC=CC=C12)C1=CC=CC=C1
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INCHI for HMDB0243925 (1-Methyl-2-phenylindole)

InChI=1S/C15H13N/c1-16-14-10-6-5-9-13(14)11-15(16)12-7-3-2-4-8-12/h2-11H,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H13N
Average Molecular Weight207.276
Monoisotopic Molecular Weight207.104799423
IUPAC Name1-methyl-2-phenyl-1H-indole
Traditional Name1-methyl-2-phenylindole
CAS Registry NumberNot Available
SMILES
CN1C(=CC2=CC=CC=C12)C1=CC=CC=C1
InChI Identifier
InChI=1S/C15H13N/c1-16-14-10-6-5-9-13(14)11-15(16)12-7-3-2-4-8-12/h2-11H,1H3
InChI KeySFWZZSXCWQTORH-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent2-phenylindoles
Alternative Parents
Substituents
  • 2-phenylindole
  • 2-phenylpyrrole
  • N-alkylindole
  • Benzenoid
  • Substituted pyrrole
  • N-methylpyrrole
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.81ALOGPS
logP3.86ChemAxon
logS-3.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area4.93 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity67.05 m³·mol⁻¹ChemAxon
Polarizability24.33 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-178.0130932474
DeepCCS[M+Na]+152.88530932474
AllCCS[M+H]+144.332859911
AllCCS[M+H-H2O]+139.932859911
AllCCS[M+NH4]+148.532859911
AllCCS[M+Na]+149.732859911
AllCCS[M-H]-149.432859911
AllCCS[M+Na-2H]-148.832859911
AllCCS[M+HCOO]-148.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Methyl-2-phenylindoleCN1C(=CC2=CC=CC=C12)C1=CC=CC=C12998.2Standard polar33892256
1-Methyl-2-phenylindoleCN1C(=CC2=CC=CC=C12)C1=CC=CC=C11979.1Standard non polar33892256
1-Methyl-2-phenylindoleCN1C(=CC2=CC=CC=C12)C1=CC=CC=C12053.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-2-phenylindole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-0940000000-27374c26f4b2e55d7d462021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-2-phenylindole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-phenylindole 10V, Positive-QTOFsplash10-0a4i-0090000000-121cf201d90181f60ace2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-phenylindole 20V, Positive-QTOFsplash10-0a4i-0090000000-121cf201d90181f60ace2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-phenylindole 40V, Positive-QTOFsplash10-056r-2910000000-d679c84e8e5536be81092021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-phenylindole 10V, Negative-QTOFsplash10-0a4i-0090000000-ced5fe8ef09ad38e25762021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-phenylindole 20V, Negative-QTOFsplash10-0a4i-0090000000-ced5fe8ef09ad38e25762021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-phenylindole 40V, Negative-QTOFsplash10-004i-0910000000-d3e480be6c58a55a6f5f2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID69541
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77095
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]