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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:32:18 UTC

Update Date

2021-09-26 23:02:00 UTC

HMDB ID

HMDB0250508

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide

Description

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

HMDB0250508
     RDKit          3D
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesul...
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.0343   -0.3950   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -0.7733   -1.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    0.4359   -1.9827 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5683    0.9474   -3.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570   -0.1694   -2.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    1.8404   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    1.3826    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    1.0069    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    0.5627    2.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    0.4961    2.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    0.1189    3.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    0.2292    2.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    0.6995    1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    0.9651    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3449   -1.7687   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4902   -1.7728   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5252   -0.6522   -3.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    1.5960   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112109322D          

 22 24  0  0  0  0            999 V2000
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    1.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115    0.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556    0.6979    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    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3615   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    0.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185    0.4514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323    1.2719    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
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M  END
> <DATABASE_ID>
HMDB0250508

> <DATABASE_NAME>
hmdb

> <SMILES>
CNS(=O)(=O)CC1=CC2=C(NC=C2CC2CCCN2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N3O2S/c1-17-22(20,21)11-12-5-6-16-15(8-12)13(10-18-16)9-14-4-3-7-19(14)2/h5-6,8,10,14,17-18H,3-4,7,9,11H2,1-2H3

> <INCHI_KEY>
BWQZTHPHLITOOZ-UHFFFAOYSA-N

> <FORMULA>
C16H23N3O2S

> <MOLECULAR_WEIGHT>
321.44

> <EXACT_MASS>
321.151098167

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.8552715746425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-1-{3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl}methanesulfonamide

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.1425002045223953

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.10476981312645

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.250339778558326

> <JCHEM_PKA_STRONGEST_BASIC>
9.74209211487571

> <JCHEM_POLAR_SURFACE_AREA>
65.2

> <JCHEM_REFRACTIVITY>
89.2954

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-1-{3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl}methanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250508
     RDKit          3D
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesul...
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.0343   -0.3950   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -0.7733   -1.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    0.4359   -1.9827 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5683    0.9474   -3.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570   -0.1694   -2.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    1.8404   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    1.3826    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    1.0069    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    0.5627    2.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    0.4961    2.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6954    0.6995    1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    0.9651    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614   -0.0717   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -1.4009    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5973   -1.6918   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -0.3527   -1.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    0.1752   -2.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    0.8620    1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    1.3021    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1925    1.5960   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 20 44  1  0
 22 45  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       9.199   2.073   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.865   2.843   0.000  0.00  0.00           N+0
HETATM    3  S   UNK     0       6.531   2.073   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       5.761   3.407   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.301   0.739   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.250  -0.188   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.876  -1.595   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.408  -1.434   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.728   0.073   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -3.395   0.843   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.234   2.374   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0250508
HETATM    1  C1  UNL     1       5.034  -0.395  -0.756  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.738  -0.773  -1.202  1.00  0.00           N  
HETATM    3  S1  UNL     1       2.842   0.436  -1.983  1.00  0.00           S  
HETATM    4  O1  UNL     1       3.568   0.947  -3.212  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.557  -0.169  -2.476  1.00  0.00           O  
HETATM    6  C2  UNL     1       2.503   1.840  -0.955  1.00  0.00           C  
HETATM    7  C3  UNL     1       1.724   1.383   0.221  1.00  0.00           C  
HETATM    8  C4  UNL     1       2.416   1.007   1.350  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.760   0.563   2.492  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.368   0.496   2.495  1.00  0.00           C  
HETATM   11  N2  UNL     1      -0.528   0.119   3.431  1.00  0.00           N  
HETATM   12  C7  UNL     1      -1.782   0.229   2.968  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.695   0.700   1.671  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.802   0.965   0.755  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.061  -0.072  -0.283  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.389  -1.401   0.372  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.282  -2.350   0.035  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.597  -1.692  -1.132  1.00  0.00           C  
HETATM   19  N3  UNL     1      -2.057  -0.353  -1.217  1.00  0.00           N  
HETATM   20  C14 UNL     1      -2.190   0.175  -2.523  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.358   0.862   1.388  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.351   1.302   0.265  1.00  0.00           C  
HETATM   23  H1  UNL     1       5.737  -1.227  -1.063  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.360   0.491  -1.339  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.146  -0.304   0.323  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.199  -1.227  -0.458  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.410   2.380  -0.661  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.861   2.569  -1.491  1.00  0.00           H  
HETATM   29  H7  UNL     1       3.492   1.036   1.412  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.294   0.265   3.385  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.242  -0.216   4.397  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.705  -0.003   3.500  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.736   1.054   1.367  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.710   1.968   0.257  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.966   0.295  -0.856  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.538  -1.259   1.458  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.345  -1.769  -0.051  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.723  -3.342  -0.272  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.548  -2.485   0.835  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.490  -1.773  -1.039  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.899  -2.236  -2.068  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.151   0.418  -2.897  1.00  0.00           H  
HETATM   43  H21 UNL     1      -2.852   1.031  -2.630  1.00  0.00           H  
HETATM   44  H22 UNL     1      -2.525  -0.652  -3.209  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.192   1.596  -0.603  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26
CONECT    3    4    4    5    5
CONECT    3    6
CONECT    6    7   27   28
CONECT    7    8    8   22
CONECT    8    9   29
CONECT    9   10   10   30
CONECT   10   11   21
CONECT   11   12   31
CONECT   12   13   13   32
CONECT   13   14   21
CONECT   14   15   33   34
CONECT   15   16   19   35
CONECT   16   17   36   37
CONECT   17   18   38   39
CONECT   18   19   40   41
CONECT   19   20
CONECT   20   42   43   44
CONECT   21   22   22
CONECT   22   45
END

HMDB0250508
     RDKit          3D
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesul...
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.0343   -0.3950   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -0.7733   -1.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    0.4359   -1.9827 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5683    0.9474   -3.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570   -0.1694   -2.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    1.8404   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    1.3826    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    1.0069    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    0.5627    2.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    0.4961    2.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    0.1189    3.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    0.2292    2.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    0.6995    1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    0.9651    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614   -0.0717   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -1.4009    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -2.3499    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -1.6918   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -0.3527   -1.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    0.1752   -2.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    0.8620    1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    1.3021    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -1.2273   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604    0.4913   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -0.3040    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   -1.2273   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    2.3803   -0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608    2.5692   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    1.0362    1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    0.2652    3.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -0.2158    4.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -0.0032    3.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    1.0540    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    1.9676    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    0.2946   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382   -1.2589    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449   -1.7687   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -3.3418   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -2.4853    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902   -1.7728   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -2.2364   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    0.4184   -2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520    1.0309   -2.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252   -0.6522   -3.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    1.5960   -0.6029 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
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  2  0
 22  7  1  0
 21 10  1  0
 19 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulphonamide	Generator

Chemical Formula

C₁₆H₂₃N₃O₂S

Average Molecular Weight

321.44

Monoisotopic Molecular Weight

321.151098167

IUPAC Name

N-methyl-1-{3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl}methanesulfonamide

Traditional Name

N-methyl-1-{3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl}methanesulfonamide

CAS Registry Number

Not Available

SMILES

CNS(=O)(=O)CC1=CC2=C(NC=C2CC2CCCN2C)C=C1

InChI Identifier

InChI=1S/C16H23N3O2S/c1-17-22(20,21)11-12-5-6-16-15(8-12)13(10-18-16)9-14-4-3-7-19(14)2/h5-6,8,10,14,17-18H,3-4,7,9,11H2,1-2H3

InChI Key

BWQZTHPHLITOOZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Aralkylamine
Substituted pyrrole
Organic sulfonic acid amide
Organosulfonic acid amide
N-alkylpyrrolidine
Benzenoid
Pyrrole
Heteroaromatic compound
Pyrrolidine
Aminosulfonyl compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organic oxide
Amine
Organosulfur compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
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	1.86	ALOGPS
logP	1.14	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.25	ChemAxon
pKa (Strongest Basic)	9.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	89.3 m³·mol⁻¹	ChemAxon
Polarizability	34.86 Å³	ChemAxon
Number of Rings	3	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]+	165.279	30932474
DeepCCS	[M-H]-	162.921	30932474
DeepCCS	[M-2H]-	195.807	30932474
DeepCCS	[M+Na]+	171.372	30932474
AllCCS	[M+H]+	176.8	32859911
AllCCS	[M+H-H2O]+	173.6	32859911
AllCCS	[M+NH4]+	179.8	32859911
AllCCS	[M+Na]+	180.7	32859911
AllCCS	[M-H]-	179.0	32859911
AllCCS	[M+Na-2H]-	179.2	32859911
AllCCS	[M+HCOO]-	179.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide	CNS(=O)(=O)CC1=CC2=C(NC=C2CC2CCCN2C)C=C1	4702.8	Standard polar	33892256
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide	CNS(=O)(=O)CC1=CC2=C(NC=C2CC2CCCN2C)C=C1	2981.4	Standard non polar	33892256
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide	CNS(=O)(=O)CC1=CC2=C(NC=C2CC2CCCN2C)C=C1	2984.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide,1TMS,isomer #1	CN1CCCC1CC1=C[NH]C2=CC=C(CS(=O)(=O)N(C)[Si](C)(C)C)C=C12	2929.9	Semi standard non polar	33892256
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide,1TMS,isomer #1	CN1CCCC1CC1=C[NH]C2=CC=C(CS(=O)(=O)N(C)[Si](C)(C)C)C=C12	2861.0	Standard non polar	33892256
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide,1TMS,isomer #1	CN1CCCC1CC1=C[NH]C2=CC=C(CS(=O)(=O)N(C)[Si](C)(C)C)C=C12	3769.9	Standard polar	33892256
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide,1TMS,isomer #2	CNS(=O)(=O)CC1=CC=C2C(=C1)C(CC1CCCN1C)=CN2[Si](C)(C)C	2903.4	Semi standard non polar	33892256
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide,1TMS,isomer #2	CNS(=O)(=O)CC1=CC=C2C(=C1)C(CC1CCCN1C)=CN2[Si](C)(C)C	2820.5	Standard non polar	33892256
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide,1TMS,isomer #2	CNS(=O)(=O)CC1=CC=C2C(=C1)C(CC1CCCN1C)=CN2[Si](C)(C)C	3783.1	Standard polar	33892256
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide,2TMS,isomer #1	CN1CCCC1CC1=CN([Si](C)(C)C)C2=CC=C(CS(=O)(=O)N(C)[Si](C)(C)C)C=C12	2906.7	Semi standard non polar	33892256
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide,2TMS,isomer #1	CN1CCCC1CC1=CN([Si](C)(C)C)C2=CC=C(CS(=O)(=O)N(C)[Si](C)(C)C)C=C12	2998.3	Standard non polar	33892256
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide,2TMS,isomer #1	CN1CCCC1CC1=CN([Si](C)(C)C)C2=CC=C(CS(=O)(=O)N(C)[Si](C)(C)C)C=C12	3630.4	Standard polar	33892256
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide,1TBDMS,isomer #1	CN1CCCC1CC1=C[NH]C2=CC=C(CS(=O)(=O)N(C)[Si](C)(C)C(C)(C)C)C=C12	3163.4	Semi standard non polar	33892256
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide,1TBDMS,isomer #1	CN1CCCC1CC1=C[NH]C2=CC=C(CS(=O)(=O)N(C)[Si](C)(C)C(C)(C)C)C=C12	3134.0	Standard non polar	33892256
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide,1TBDMS,isomer #1	CN1CCCC1CC1=C[NH]C2=CC=C(CS(=O)(=O)N(C)[Si](C)(C)C(C)(C)C)C=C12	3835.1	Standard polar	33892256
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide,1TBDMS,isomer #2	CNS(=O)(=O)CC1=CC=C2C(=C1)C(CC1CCCN1C)=CN2[Si](C)(C)C(C)(C)C	3110.8	Semi standard non polar	33892256
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide,1TBDMS,isomer #2	CNS(=O)(=O)CC1=CC=C2C(=C1)C(CC1CCCN1C)=CN2[Si](C)(C)C(C)(C)C	3054.4	Standard non polar	33892256
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide,1TBDMS,isomer #2	CNS(=O)(=O)CC1=CC=C2C(=C1)C(CC1CCCN1C)=CN2[Si](C)(C)C(C)(C)C	3849.9	Standard polar	33892256
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide,2TBDMS,isomer #1	CN1CCCC1CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(CS(=O)(=O)N(C)[Si](C)(C)C(C)(C)C)C=C12	3344.1	Semi standard non polar	33892256
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide,2TBDMS,isomer #1	CN1CCCC1CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(CS(=O)(=O)N(C)[Si](C)(C)C(C)(C)C)C=C12	3494.6	Standard non polar	33892256
N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide,2TBDMS,isomer #1	CN1CCCC1CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(CS(=O)(=O)N(C)[Si](C)(C)C(C)(C)C)C=C12	3710.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9040000000-e45db21a3691622a9cf2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide 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 - N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide 10V, Positive-QTOF	splash10-00di-0039000000-0325e4f43c3feb3d6959	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide 20V, Positive-QTOF	splash10-01zc-2392000000-c6c12c16a5d1a2395ca1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide 40V, Positive-QTOF	splash10-002f-9420000000-56aa9321684f66cebdf4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide 10V, Negative-QTOF	splash10-03dl-9001000000-ec6c131fc40aa74f47b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide 20V, Negative-QTOF	splash10-024l-9156000000-394b0e46640334ba8e7d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide 40V, Negative-QTOF	splash10-0006-3930000000-08e263a249cfddc82d94	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13408910

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18423663

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 N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide (HMDB0250508)

MOL for HMDB0250508 (N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide)

3D MOL for HMDB0250508 (N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide)

3D SDF for HMDB0250508 (N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide)

3D-SDF for HMDB0250508 (N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide)

PDB for HMDB0250508 (N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide)

3D PDB for HMDB0250508 (N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide)

SMILES for HMDB0250508 (N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide)

INCHI for HMDB0250508 (N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide)

Structure for HMDB0250508 (N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide)

3D Structure for HMDB0250508 (N-Methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra