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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:02:40 UTC

Update Date

2021-09-26 23:05:48 UTC

HMDB ID

HMDB0252903

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one

Description

1-{2-azabicyclo[2.2.2]octan-2-yl}-2-[2-(3,5-dimethylphenyl)-3-(1-{[2-(pyridin-2-yl)ethyl]amino}propan-2-yl)-1H-indol-5-yl]-2-methylpropan-1-one 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 1-{2-azabicyclo[2.2.2]octan-2-yl}-2-[2-(3,5-dimethylphenyl)-3-(1-{[2-(pyridin-2-yl)ethyl]amino}propan-2-yl)-1H-indol-5-yl]-2-methylpropan-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(2-azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2s)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1h-indol-5-yl]-2-methylpropan-1-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one 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


  Mrv1652309112113022D          

 42 47  0  0  0  0            999 V2000
   -5.0773    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648    2.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4273    3.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6023    3.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1174    4.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  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
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  8 12  1  0  0  0  0
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  9 30  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
  4 42  1  0  0  0  0
M  END

HMDB0252903
     RDKit          3D
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyri...
 88 93  0  0  0  0  0  0  0  0999 V2000
    4.7982    5.2435    2.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905    4.6086    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    4.7223    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    4.1353   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    4.2843   -2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6436    3.2693    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5205    2.6660    1.3692 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112113022D          

 42 47  0  0  0  0            999 V2000
   -5.0773    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648    2.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773    3.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8398    2.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0962    3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8106    2.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5251    1.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9540    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0915    3.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5581   -0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3650   -0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9171   -0.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6621    0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0773    4.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  8  9  2  0  0  0  0
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  9 30  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
  4 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252903

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CNCCC1=CC=CC=N1)C1=C(NC2=C1C=C(C=C2)C(C)(C)C(=O)N1CC2CCC1CC2)C1=CC(C)=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H46N4O/c1-24-18-25(2)20-28(19-24)35-34(26(3)22-38-17-15-30-8-6-7-16-39-30)32-21-29(11-14-33(32)40-35)37(4,5)36(42)41-23-27-9-12-31(41)13-10-27/h6-8,11,14,16,18-21,26-27,31,38,40H,9-10,12-13,15,17,22-23H2,1-5H3

> <INCHI_KEY>
XGBPRYXTEKIKJY-UHFFFAOYSA-N

> <FORMULA>
C37H46N4O

> <MOLECULAR_WEIGHT>
562.802

> <EXACT_MASS>
562.367162117

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
67.90905236092041

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-azabicyclo[2.2.2]octan-2-yl}-2-[2-(3,5-dimethylphenyl)-3-(1-{[2-(pyridin-2-yl)ethyl]amino}propan-2-yl)-1H-indol-5-yl]-2-methylpropan-1-one

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
7.326645448666667

> <ALOGPS_LOGS>
-6.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.705992377286183

> <JCHEM_PKA_STRONGEST_BASIC>
10.285461707839987

> <JCHEM_POLAR_SURFACE_AREA>
61.02

> <JCHEM_REFRACTIVITY>
172.49999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-azabicyclo[2.2.2]octan-2-yl}-2-[2-(3,5-dimethylphenyl)-3-(1-{[2-(pyridin-2-yl)ethyl]amino}propan-2-yl)-1H-indol-5-yl]-2-methylpropan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252903
     RDKit          3D
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyri...
 88 93  0  0  0  0  0  0  0  0999 V2000
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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      -9.478   3.952   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.708   5.285   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.478   6.619   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.708   7.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.168   7.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.398   6.619   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.168   5.285   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.858   6.619   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.952   5.373   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.488   5.849   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.488   7.389   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -3.952   7.865   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.154   8.159   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.180   7.389   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.180   5.849   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.154   5.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.513   5.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.283   6.413   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.743   3.745   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.847   4.309   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.847   2.769   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       4.181   5.079   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.181   6.619   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.514   7.389   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.848   6.619   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.848   5.079   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.514   4.309   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.771   5.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.771   6.362   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.428   3.909   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.398   2.764   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.935   3.588   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -6.411   2.124   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -7.917   1.804   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.393   0.339   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.899   0.019   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.375  -1.446   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.881  -1.766   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.912  -0.622   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.436   0.843   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0     -10.930   1.163   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -9.478   9.286   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   12                                                  
CONECT    9    8   10   30                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   10                                                       
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30    9   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42    4                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0252903
HETATM    1  C1  UNL     1       4.798   5.243   2.749  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.291   4.609   1.507  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.974   4.722   0.326  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.546   4.135  -0.859  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.289   4.284  -2.121  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.370   3.419  -0.781  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.644   3.269   0.356  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.440   2.473   0.381  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.520   2.666   1.369  1.00  0.00           N  
HETATM   10  C9  UNL     1      -0.536   1.890   1.152  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.700   1.679   1.848  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.643   0.761   1.429  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.383   0.040   0.261  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.394  -1.010  -0.137  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.080  -1.366  -1.579  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.151  -2.262   0.677  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.745  -0.464  -0.056  1.00  0.00           C  
HETATM   18  O1  UNL     1      -4.764   0.848  -0.008  1.00  0.00           O  
HETATM   19  N2  UNL     1      -5.991  -1.095  -0.022  1.00  0.00           N  
HETATM   20  C17 UNL     1      -7.181  -0.214   0.007  1.00  0.00           C  
HETATM   21  C18 UNL     1      -8.397  -1.098  -0.124  1.00  0.00           C  
HETATM   22  C19 UNL     1      -8.285  -2.038  -1.280  1.00  0.00           C  
HETATM   23  C20 UNL     1      -7.045  -2.885  -1.226  1.00  0.00           C  
HETATM   24  C21 UNL     1      -6.274  -2.494   0.029  1.00  0.00           C  
HETATM   25  C22 UNL     1      -7.188  -2.720   1.246  1.00  0.00           C  
HETATM   26  C23 UNL     1      -8.465  -1.933   1.153  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.245   0.248  -0.429  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.271   1.175  -0.022  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.980   1.525  -0.525  1.00  0.00           C  
HETATM   30  C27 UNL     1       1.734   0.874  -1.579  1.00  0.00           C  
HETATM   31  C28 UNL     1       1.243   1.012  -3.002  1.00  0.00           C  
HETATM   32  C29 UNL     1       2.937   0.067  -1.334  1.00  0.00           C  
HETATM   33  N3  UNL     1       4.089   0.545  -0.674  1.00  0.00           N  
HETATM   34  C30 UNL     1       5.111  -0.509  -0.543  1.00  0.00           C  
HETATM   35  C31 UNL     1       4.612  -1.611   0.346  1.00  0.00           C  
HETATM   36  C32 UNL     1       5.688  -2.621   0.530  1.00  0.00           C  
HETATM   37  C33 UNL     1       6.932  -2.457  -0.005  1.00  0.00           C  
HETATM   38  C34 UNL     1       7.923  -3.393   0.171  1.00  0.00           C  
HETATM   39  C35 UNL     1       7.654  -4.529   0.910  1.00  0.00           C  
HETATM   40  C36 UNL     1       6.381  -4.676   1.449  1.00  0.00           C  
HETATM   41  N4  UNL     1       5.445  -3.750   1.258  1.00  0.00           N  
HETATM   42  C37 UNL     1       3.105   3.865   1.498  1.00  0.00           C  
HETATM   43  H1  UNL     1       3.905   5.446   3.382  1.00  0.00           H  
HETATM   44  H2  UNL     1       5.531   4.588   3.279  1.00  0.00           H  
HETATM   45  H3  UNL     1       5.269   6.231   2.546  1.00  0.00           H  
HETATM   46  H4  UNL     1       5.898   5.305   0.299  1.00  0.00           H  
HETATM   47  H5  UNL     1       4.529   4.316  -2.948  1.00  0.00           H  
HETATM   48  H6  UNL     1       5.842   5.223  -2.185  1.00  0.00           H  
HETATM   49  H7  UNL     1       6.041   3.467  -2.291  1.00  0.00           H  
HETATM   50  H8  UNL     1       3.023   2.961  -1.693  1.00  0.00           H  
HETATM   51  H9  UNL     1       0.609   3.325   2.191  1.00  0.00           H  
HETATM   52  H10 UNL     1      -1.862   2.258   2.749  1.00  0.00           H  
HETATM   53  H11 UNL     1      -3.532   0.647   2.022  1.00  0.00           H  
HETATM   54  H12 UNL     1      -2.888  -0.438  -2.182  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.104  -1.934  -1.580  1.00  0.00           H  
HETATM   56  H14 UNL     1      -3.859  -1.983  -2.046  1.00  0.00           H  
HETATM   57  H15 UNL     1      -3.732  -2.341   1.591  1.00  0.00           H  
HETATM   58  H16 UNL     1      -2.069  -2.194   1.020  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.149  -3.131   0.006  1.00  0.00           H  
HETATM   60  H18 UNL     1      -7.205   0.367   0.934  1.00  0.00           H  
HETATM   61  H19 UNL     1      -7.185   0.489  -0.846  1.00  0.00           H  
HETATM   62  H20 UNL     1      -9.329  -0.502  -0.278  1.00  0.00           H  
HETATM   63  H21 UNL     1      -8.387  -1.478  -2.235  1.00  0.00           H  
HETATM   64  H22 UNL     1      -9.154  -2.742  -1.215  1.00  0.00           H  
HETATM   65  H23 UNL     1      -6.394  -2.591  -2.070  1.00  0.00           H  
HETATM   66  H24 UNL     1      -7.241  -3.979  -1.229  1.00  0.00           H  
HETATM   67  H25 UNL     1      -5.428  -3.164   0.194  1.00  0.00           H  
HETATM   68  H26 UNL     1      -6.628  -2.369   2.134  1.00  0.00           H  
HETATM   69  H27 UNL     1      -7.377  -3.799   1.341  1.00  0.00           H  
HETATM   70  H28 UNL     1      -8.562  -1.255   2.040  1.00  0.00           H  
HETATM   71  H29 UNL     1      -9.364  -2.589   1.068  1.00  0.00           H  
HETATM   72  H30 UNL     1      -1.022  -0.277  -1.331  1.00  0.00           H  
HETATM   73  H31 UNL     1       0.982  -0.249  -1.488  1.00  0.00           H  
HETATM   74  H32 UNL     1       1.647   0.169  -3.577  1.00  0.00           H  
HETATM   75  H33 UNL     1       1.659   1.925  -3.488  1.00  0.00           H  
HETATM   76  H34 UNL     1       0.157   0.966  -3.022  1.00  0.00           H  
HETATM   77  H35 UNL     1       3.227  -0.525  -2.270  1.00  0.00           H  
HETATM   78  H36 UNL     1       2.595  -0.821  -0.659  1.00  0.00           H  
HETATM   79  H37 UNL     1       3.876   0.812   0.335  1.00  0.00           H  
HETATM   80  H38 UNL     1       5.973  -0.025  -0.031  1.00  0.00           H  
HETATM   81  H39 UNL     1       5.455  -0.910  -1.489  1.00  0.00           H  
HETATM   82  H40 UNL     1       3.813  -2.211  -0.213  1.00  0.00           H  
HETATM   83  H41 UNL     1       4.213  -1.248   1.301  1.00  0.00           H  
HETATM   84  H42 UNL     1       7.206  -1.574  -0.600  1.00  0.00           H  
HETATM   85  H43 UNL     1       8.906  -3.261  -0.254  1.00  0.00           H  
HETATM   86  H44 UNL     1       8.401  -5.319   1.089  1.00  0.00           H  
HETATM   87  H45 UNL     1       6.171  -5.591   2.039  1.00  0.00           H  
HETATM   88  H46 UNL     1       2.579   3.778   2.427  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3   42
CONECT    3    4   46
CONECT    4    5    6    6
CONECT    5   47   48   49
CONECT    6    7   50
CONECT    7    8   42   42
CONECT    8    9   29   29
CONECT    9   10   51
CONECT   10   11   11   28
CONECT   11   12   52
CONECT   12   13   13   53
CONECT   13   14   27
CONECT   14   15   16   17
CONECT   15   54   55   56
CONECT   16   57   58   59
CONECT   17   18   18   19
CONECT   19   20   24
CONECT   20   21   60   61
CONECT   21   22   26   62
CONECT   22   23   63   64
CONECT   23   24   65   66
CONECT   24   25   67
CONECT   25   26   68   69
CONECT   26   70   71
CONECT   27   28   28   72
CONECT   28   29
CONECT   29   30
CONECT   30   31   32   73
CONECT   31   74   75   76
CONECT   32   33   77   78
CONECT   33   34   79
CONECT   34   35   80   81
CONECT   35   36   82   83
CONECT   36   37   37   41
CONECT   37   38   84
CONECT   38   39   39   85
CONECT   39   40   86
CONECT   40   41   41   87
CONECT   42   88
END

HMDB0252903
     RDKit          3D
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyri...
 88 93  0  0  0  0  0  0  0  0999 V2000
    4.7982    5.2435    2.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905    4.6086    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    4.7223    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    4.1353   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    4.2843   -2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    3.4185   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436    3.2693    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    2.4733    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205    2.6660    1.3692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    1.8897    1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    1.6785    1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428    0.7614    1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    0.0402    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -1.0105   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -1.3658   -1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512   -2.2622    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   -0.4643   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    0.8480   -0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9914   -1.0946   -0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1806   -0.2145    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3965   -1.0980   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2847   -2.0381   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0445   -2.8849   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2742   -2.4938    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1881   -2.7198    1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4652   -1.9326    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453    0.2484   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    1.1754   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799    1.5253   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    0.8739   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    1.0120   -3.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0666   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890    0.5453   -0.6744 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1108   -0.5090   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115   -1.6108    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878   -2.6208    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316   -2.4569   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232   -3.3932    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6543   -4.5291    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813   -4.6756    1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454   -3.7499    1.2577 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053    3.8646    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    5.4460    3.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307    4.5879    3.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2692    6.2310    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    5.3050    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    4.3164   -2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8419    5.2226   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0407    3.4672   -2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    2.9613   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    3.3255    2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625    2.2582    2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324    0.6471    2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881   -0.4382   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043   -1.9345   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594   -1.9829   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315   -2.3408    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -2.1940    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493   -3.1313    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2053    0.3673    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1853    0.4890   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3295   -0.5015   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3870   -1.4779   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1541   -2.7421   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3944   -2.5915   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2414   -3.9794   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280   -3.1641    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6284   -2.3692    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3771   -3.7992    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5617   -1.2553    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3636   -2.5885    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.2769   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -0.2491   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475    0.1694   -3.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587    1.9246   -3.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    0.9664   -3.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -0.5251   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -0.8206   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    0.8118    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -0.0249   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552   -0.9097   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -2.2112   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -1.2485    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064   -1.5737   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060   -3.2610   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4011   -5.3187    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706   -5.5911    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    3.7780    2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  7 42  2  0
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  1 44  1  0
  1 45  1  0
  3 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  9 51  1  0
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 38 85  1  0
 39 86  1  0
 40 87  1  0
 42 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₄₆N₄O

Average Molecular Weight

562.802

Monoisotopic Molecular Weight

562.367162117

IUPAC Name

1-{2-azabicyclo[2.2.2]octan-2-yl}-2-[2-(3,5-dimethylphenyl)-3-(1-{[2-(pyridin-2-yl)ethyl]amino}propan-2-yl)-1H-indol-5-yl]-2-methylpropan-1-one

Traditional Name

1-{2-azabicyclo[2.2.2]octan-2-yl}-2-[2-(3,5-dimethylphenyl)-3-(1-{[2-(pyridin-2-yl)ethyl]amino}propan-2-yl)-1H-indol-5-yl]-2-methylpropan-1-one

CAS Registry Number

Not Available

SMILES

CC(CNCCC1=CC=CC=N1)C1=C(NC2=C1C=C(C=C2)C(C)(C)C(=O)N1CC2CCC1CC2)C1=CC(C)=CC(C)=C1

InChI Identifier

InChI=1S/C37H46N4O/c1-24-18-25(2)20-28(19-24)35-34(26(3)22-38-17-15-30-8-6-7-16-39-30)32-21-29(11-14-33(32)40-35)37(4,5)36(42)41-23-27-9-12-31(41)13-10-27/h6-8,11,14,16,18-21,26-27,31,38,40H,9-10,12-13,15,17,22-23H2,1-5H3

InChI Key

XGBPRYXTEKIKJY-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
3-alkylindole
N-acyl-piperidine
M-xylene
Xylene
Aralkylamine
Benzenoid
Substituted pyrrole
Pyridine
Piperidine
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrole
Carboxamide group
Amino acid or derivatives
Azacycle
Secondary amine
Secondary aliphatic amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7	ALOGPS
logP	7.33	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	15.71	ChemAxon
pKa (Strongest Basic)	10.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.02 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172.5 m³·mol⁻¹	ChemAxon
Polarizability	67.91 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	238.241	30932474
DeepCCS	[M-H]-	236.182	30932474
DeepCCS	[M-2H]-	269.423	30932474
DeepCCS	[M+Na]+	244.155	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one	CC(CNCCC1=CC=CC=N1)C1=C(NC2=C1C=C(C=C2)C(C)(C)C(=O)N1CC2CCC1CC2)C1=CC(C)=CC(C)=C1	5032.4	Standard polar	33892256
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one	CC(CNCCC1=CC=CC=N1)C1=C(NC2=C1C=C(C=C2)C(C)(C)C(=O)N1CC2CCC1CC2)C1=CC(C)=CC(C)=C1	4546.4	Standard non polar	33892256
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one	CC(CNCCC1=CC=CC=N1)C1=C(NC2=C1C=C(C=C2)C(C)(C)C(=O)N1CC2CCC1CC2)C1=CC(C)=CC(C)=C1	4730.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one,1TMS,isomer #1	CC1=CC(C)=CC(C2=C(C(C)CN(CCC3=CC=CC=N3)[Si](C)(C)C)C3=CC(C(C)(C)C(=O)N4CC5CCC4CC5)=CC=C3[NH]2)=C1	4435.0	Semi standard non polar	33892256
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one,1TMS,isomer #1	CC1=CC(C)=CC(C2=C(C(C)CN(CCC3=CC=CC=N3)[Si](C)(C)C)C3=CC(C(C)(C)C(=O)N4CC5CCC4CC5)=CC=C3[NH]2)=C1	3916.0	Standard non polar	33892256
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one,1TMS,isomer #1	CC1=CC(C)=CC(C2=C(C(C)CN(CCC3=CC=CC=N3)[Si](C)(C)C)C3=CC(C(C)(C)C(=O)N4CC5CCC4CC5)=CC=C3[NH]2)=C1	5531.2	Standard polar	33892256
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one,1TMS,isomer #2	CC1=CC(C)=CC(C2=C(C(C)CNCCC3=CC=CC=N3)C3=CC(C(C)(C)C(=O)N4CC5CCC4CC5)=CC=C3N2[Si](C)(C)C)=C1	4447.8	Semi standard non polar	33892256
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one,1TMS,isomer #2	CC1=CC(C)=CC(C2=C(C(C)CNCCC3=CC=CC=N3)C3=CC(C(C)(C)C(=O)N4CC5CCC4CC5)=CC=C3N2[Si](C)(C)C)=C1	3864.1	Standard non polar	33892256
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one,1TMS,isomer #2	CC1=CC(C)=CC(C2=C(C(C)CNCCC3=CC=CC=N3)C3=CC(C(C)(C)C(=O)N4CC5CCC4CC5)=CC=C3N2[Si](C)(C)C)=C1	5395.6	Standard polar	33892256
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one,2TMS,isomer #1	CC1=CC(C)=CC(C2=C(C(C)CN(CCC3=CC=CC=N3)[Si](C)(C)C)C3=CC(C(C)(C)C(=O)N4CC5CCC4CC5)=CC=C3N2[Si](C)(C)C)=C1	4476.2	Semi standard non polar	33892256
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one,2TMS,isomer #1	CC1=CC(C)=CC(C2=C(C(C)CN(CCC3=CC=CC=N3)[Si](C)(C)C)C3=CC(C(C)(C)C(=O)N4CC5CCC4CC5)=CC=C3N2[Si](C)(C)C)=C1	3914.4	Standard non polar	33892256
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one,2TMS,isomer #1	CC1=CC(C)=CC(C2=C(C(C)CN(CCC3=CC=CC=N3)[Si](C)(C)C)C3=CC(C(C)(C)C(=O)N4CC5CCC4CC5)=CC=C3N2[Si](C)(C)C)=C1	5289.7	Standard polar	33892256
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one,1TBDMS,isomer #1	CC1=CC(C)=CC(C2=C(C(C)CN(CCC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C3=CC(C(C)(C)C(=O)N4CC5CCC4CC5)=CC=C3[NH]2)=C1	4619.4	Semi standard non polar	33892256
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one,1TBDMS,isomer #1	CC1=CC(C)=CC(C2=C(C(C)CN(CCC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C3=CC(C(C)(C)C(=O)N4CC5CCC4CC5)=CC=C3[NH]2)=C1	4067.3	Standard non polar	33892256
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one,1TBDMS,isomer #1	CC1=CC(C)=CC(C2=C(C(C)CN(CCC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C3=CC(C(C)(C)C(=O)N4CC5CCC4CC5)=CC=C3[NH]2)=C1	5559.3	Standard polar	33892256
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one,1TBDMS,isomer #2	CC1=CC(C)=CC(C2=C(C(C)CNCCC3=CC=CC=N3)C3=CC(C(C)(C)C(=O)N4CC5CCC4CC5)=CC=C3N2[Si](C)(C)C(C)(C)C)=C1	4592.4	Semi standard non polar	33892256
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one,1TBDMS,isomer #2	CC1=CC(C)=CC(C2=C(C(C)CNCCC3=CC=CC=N3)C3=CC(C(C)(C)C(=O)N4CC5CCC4CC5)=CC=C3N2[Si](C)(C)C(C)(C)C)=C1	4035.3	Standard non polar	33892256
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one,1TBDMS,isomer #2	CC1=CC(C)=CC(C2=C(C(C)CNCCC3=CC=CC=N3)C3=CC(C(C)(C)C(=O)N4CC5CCC4CC5)=CC=C3N2[Si](C)(C)C(C)(C)C)=C1	5415.2	Standard polar	33892256
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one,2TBDMS,isomer #1	CC1=CC(C)=CC(C2=C(C(C)CN(CCC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C3=CC(C(C)(C)C(=O)N4CC5CCC4CC5)=CC=C3N2[Si](C)(C)C(C)(C)C)=C1	4822.8	Semi standard non polar	33892256
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one,2TBDMS,isomer #1	CC1=CC(C)=CC(C2=C(C(C)CN(CCC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C3=CC(C(C)(C)C(=O)N4CC5CCC4CC5)=CC=C3N2[Si](C)(C)C(C)(C)C)=C1	4229.8	Standard non polar	33892256
1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one,2TBDMS,isomer #1	CC1=CC(C)=CC(C2=C(C(C)CN(CCC3=CC=CC=N3)[Si](C)(C)C(C)(C)C)C3=CC(C(C)(C)C(=O)N4CC5CCC4CC5)=CC=C3N2[Si](C)(C)C(C)(C)C)=C1	5315.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one 10V, Positive-QTOF	splash10-03di-0000390000-4a10ad4f829714186b2e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one 20V, Positive-QTOF	splash10-08mr-0901650000-d78cc42a3257f049df97	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one 40V, Positive-QTOF	splash10-0bt9-0902010000-97625e06ee836e8e964a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one 10V, Negative-QTOF	splash10-03di-0000090000-38a7fc7402527855f955	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one 20V, Negative-QTOF	splash10-03di-0101290000-44edf02daa130a9e16af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one 40V, Negative-QTOF	splash10-0bu1-3339570000-ec2d3c10162d318721b5	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one (HMDB0252903)

MOL for HMDB0252903 (1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one)

3D MOL for HMDB0252903 (1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one)

3D SDF for HMDB0252903 (1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one)

3D-SDF for HMDB0252903 (1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one)

PDB for HMDB0252903 (1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one)

3D PDB for HMDB0252903 (1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one)

SMILES for HMDB0252903 (1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one)

INCHI for HMDB0252903 (1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one)

Structure for HMDB0252903 (1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one)

3D Structure for HMDB0252903 (1-(2-Azabicyclo[2.2.2]octan-2-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-2-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra