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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:05:51 UTC

Update Date

2021-09-26 23:04:42 UTC

HMDB ID

HMDB0252246

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide

Description

2-[2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide 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 2-[2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n-dihexyl-2-(4-fluorophenyl)indole-3-acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide 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


  Mrv1652309112112062D          

 32 34  0  0  0  0            999 V2000
    5.9619    4.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897    3.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1092    3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4371    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2566    2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5844    1.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4040    1.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8957    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3378    3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2401    0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5514    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  1  0  0  0  0
M  END

HMDB0252246
     RDKit          3D
N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide
 69 71  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112112062D          

 32 34  0  0  0  0            999 V2000
    5.9619    4.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0252246

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCN(CCCCCC)C(=O)CC1=C(NC2=CC=CC=C12)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H37FN2O/c1-3-5-7-11-19-31(20-12-8-6-4-2)27(32)21-25-24-13-9-10-14-26(24)30-28(25)22-15-17-23(29)18-16-22/h9-10,13-18,30H,3-8,11-12,19-21H2,1-2H3

> <INCHI_KEY>
VUWXAQFLTSBUDB-UHFFFAOYSA-N

> <FORMULA>
C28H37FN2O

> <MOLECULAR_WEIGHT>
436.615

> <EXACT_MASS>
436.288991982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
51.16795073998297

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide

> <ALOGPS_LOGP>
7.36

> <JCHEM_LOGP>
7.486166727333334

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.809034339665743

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3301839206139605

> <JCHEM_POLAR_SURFACE_AREA>
36.1

> <JCHEM_REFRACTIVITY>
131.44899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252246
     RDKit          3D
N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide
 69 71  0  0  0  0  0  0  0  0999 V2000
   -3.0837    5.7905   -1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174    4.8399   -1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    3.6156   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690    2.8908   -1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    1.6942   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    0.9819   -1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -0.2087   -1.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -1.4595   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -1.8447   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -1.9548    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430   -2.3445    1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963   -3.6488    1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -4.7561    1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    0.0103   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    1.1850   -0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436   -1.0542    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946   -0.5678    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -0.3675    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -0.6230   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -0.9132   -2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -1.2023   -3.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082   -1.2050   -3.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135   -1.4792   -4.6390 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956   -0.9096   -2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076   -0.6316   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    0.1082    1.4004 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.1950    2.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474    0.5961    3.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    0.5916    4.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327    0.1640    4.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051   -0.2383    3.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454   -0.2205    2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969    5.5418   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467    6.8470   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    5.7308   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    5.3721   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6914    4.5421   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    3.9394    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283    2.9650   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    3.5720   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557    2.5496   -2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    2.0316    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816    1.0575   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    1.6638   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095    0.6408   -2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -1.5289   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890   -2.3189   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247   -2.9013   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711   -1.2655   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -2.7530    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334   -0.9868    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352   -1.4982    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405   -2.4080    2.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297   -3.6454    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941   -3.8538    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -4.9348    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -5.7186    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509   -4.4574    2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   -1.9093   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -1.4679    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   -0.9110   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013   -1.4257   -4.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842   -0.9077   -2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640   -0.4096   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032    0.3660    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.9288    4.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.9095    5.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    0.1779    5.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -0.5673    3.1545 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 17  1  0
 25 19  1  0
 32 27  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 13 58  1  0
 16 59  1  0
 16 60  1  0
 20 61  1  0
 21 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  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      11.129   7.522   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.741   6.109   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.271   5.932   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.883   4.519   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.412   4.342   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.024   2.929   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      17.554   2.752   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      18.472   3.989   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.002   3.812   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.920   5.049   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.450   4.872   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.367   6.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.897   5.932   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.166   1.339   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      17.248   0.103   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      19.696   1.163   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.308  -0.251   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.811  -0.586   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      21.956  -2.119   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      20.543  -2.731   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.052  -4.191   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.542  -4.496   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.524  -3.341   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.015  -1.881   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.524  -1.576   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.966   0.432   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.661   1.942   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.816   2.961   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.276   2.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.580   0.960   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.425  -0.058   0.000  0.00  0.00           C+0
HETATM   32  F   UNK     0      26.431   3.489   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    7   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   17                                                  
CONECT   26   18   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0252246
HETATM    1  C1  UNL     1      -3.084   5.790  -1.785  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.217   4.840  -1.437  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.663   3.616  -0.710  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.669   2.891  -1.605  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.142   1.694  -0.850  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.164   0.982  -1.738  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.577  -0.209  -1.099  1.00  0.00           N  
HETATM    8  C7  UNL     1      -1.228  -1.460  -1.305  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.330  -1.845  -0.397  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.041  -1.955   1.052  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.343  -2.345   1.764  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.896  -3.649   1.301  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.910  -4.756   1.547  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.588   0.010  -0.350  1.00  0.00           C  
HETATM   15  O1  UNL     1       1.066   1.185  -0.245  1.00  0.00           O  
HETATM   16  C14 UNL     1       1.344  -1.054   0.355  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.595  -0.568   0.975  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.810  -0.367   0.389  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.313  -0.623  -0.963  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.548  -0.913  -2.046  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.147  -1.202  -3.286  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.508  -1.205  -3.460  1.00  0.00           C  
HETATM   23  F1  UNL     1       6.114  -1.479  -4.639  1.00  0.00           F  
HETATM   24  C21 UNL     1       6.296  -0.910  -2.361  1.00  0.00           C  
HETATM   25  C22 UNL     1       5.708  -0.632  -1.168  1.00  0.00           C  
HETATM   26  N2  UNL     1       4.615   0.108   1.400  1.00  0.00           N  
HETATM   27  C23 UNL     1       3.929   0.195   2.550  1.00  0.00           C  
HETATM   28  C24 UNL     1       4.247   0.596   3.832  1.00  0.00           C  
HETATM   29  C25 UNL     1       3.347   0.592   4.866  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.033   0.164   4.635  1.00  0.00           C  
HETATM   31  C27 UNL     1       1.705  -0.238   3.359  1.00  0.00           C  
HETATM   32  C28 UNL     1       2.645  -0.220   2.339  1.00  0.00           C  
HETATM   33  H1  UNL     1      -2.197   5.542  -1.150  1.00  0.00           H  
HETATM   34  H2  UNL     1      -3.347   6.847  -1.552  1.00  0.00           H  
HETATM   35  H3  UNL     1      -2.794   5.731  -2.851  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.955   5.372  -0.814  1.00  0.00           H  
HETATM   37  H5  UNL     1      -4.691   4.542  -2.400  1.00  0.00           H  
HETATM   38  H6  UNL     1      -3.215   3.939   0.244  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.528   2.965  -0.476  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.904   3.572  -1.977  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.256   2.550  -2.490  1.00  0.00           H  
HETATM   42  H10 UNL     1      -1.581   2.032   0.053  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.982   1.057  -0.602  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.364   1.664  -2.093  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.710   0.641  -2.639  1.00  0.00           H  
HETATM   46  H14 UNL     1      -1.665  -1.529  -2.358  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.489  -2.319  -1.319  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.625  -2.901  -0.726  1.00  0.00           H  
HETATM   49  H17 UNL     1      -3.271  -1.265  -0.526  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.266  -2.753   1.253  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.733  -0.987   1.495  1.00  0.00           H  
HETATM   52  H20 UNL     1      -4.035  -1.498   1.583  1.00  0.00           H  
HETATM   53  H21 UNL     1      -3.141  -2.408   2.845  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.230  -3.645   0.253  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.794  -3.854   1.952  1.00  0.00           H  
HETATM   56  H24 UNL     1      -2.312  -4.935   0.646  1.00  0.00           H  
HETATM   57  H25 UNL     1      -3.411  -5.719   1.831  1.00  0.00           H  
HETATM   58  H26 UNL     1      -2.251  -4.457   2.394  1.00  0.00           H  
HETATM   59  H27 UNL     1       1.444  -1.909  -0.318  1.00  0.00           H  
HETATM   60  H28 UNL     1       0.726  -1.468   1.211  1.00  0.00           H  
HETATM   61  H29 UNL     1       2.487  -0.911  -1.977  1.00  0.00           H  
HETATM   62  H30 UNL     1       3.501  -1.426  -4.108  1.00  0.00           H  
HETATM   63  H31 UNL     1       7.384  -0.908  -2.473  1.00  0.00           H  
HETATM   64  H32 UNL     1       6.364  -0.410  -0.330  1.00  0.00           H  
HETATM   65  H33 UNL     1       5.603   0.366   1.283  1.00  0.00           H  
HETATM   66  H34 UNL     1       5.255   0.929   4.036  1.00  0.00           H  
HETATM   67  H35 UNL     1       3.609   0.910   5.868  1.00  0.00           H  
HETATM   68  H36 UNL     1       1.361   0.178   5.478  1.00  0.00           H  
HETATM   69  H37 UNL     1       0.718  -0.567   3.155  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   14
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   56   57   58
CONECT   14   15   15   16
CONECT   16   17   59   60
CONECT   17   18   18   32
CONECT   18   19   26
CONECT   19   20   20   25
CONECT   20   21   61
CONECT   21   22   22   62
CONECT   22   23   24
CONECT   24   25   25   63
CONECT   25   64
CONECT   26   27   65
CONECT   27   28   28   32
CONECT   28   29   66
CONECT   29   30   30   67
CONECT   30   31   68
CONECT   31   32   32   69
END

HMDB0252246
     RDKit          3D
N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide
 69 71  0  0  0  0  0  0  0  0999 V2000
   -3.0837    5.7905   -1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174    4.8399   -1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    3.6156   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690    2.8908   -1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    1.6942   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    0.9819   -1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -0.2087   -1.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -1.4595   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -1.8447   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -1.9548    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430   -2.3445    1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963   -3.6488    1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -4.7561    1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    0.0103   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    1.1850   -0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436   -1.0542    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946   -0.5678    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -0.3675    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -0.6230   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -0.9132   -2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -1.2023   -3.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082   -1.2050   -3.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135   -1.4792   -4.6390 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956   -0.9096   -2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076   -0.6316   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    0.1082    1.4004 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.1950    2.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474    0.5961    3.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    0.5916    4.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327    0.1640    4.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051   -0.2383    3.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454   -0.2205    2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969    5.5418   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467    6.8470   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    5.7308   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    5.3721   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6914    4.5421   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    3.9394    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283    2.9650   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    3.5720   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557    2.5496   -2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    2.0316    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816    1.0575   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    1.6638   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095    0.6408   -2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -1.5289   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890   -2.3189   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247   -2.9013   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711   -1.2655   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -2.7530    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334   -0.9868    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352   -1.4982    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405   -2.4080    2.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297   -3.6454    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941   -3.8538    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -4.9348    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -5.7186    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509   -4.4574    2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   -1.9093   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -1.4679    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   -0.9110   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013   -1.4257   -4.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842   -0.9077   -2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640   -0.4096   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032    0.3660    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.9288    4.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.9095    5.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    0.1779    5.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -0.5673    3.1545 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 17  1  0
 25 19  1  0
 32 27  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 13 58  1  0
 16 59  1  0
 16 60  1  0
 20 61  1  0
 21 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
FGIN 1 27	MeSH
FGIN 1-27	MeSH
N,N-Di-N-hexyl-2-(4-fluorophenyl)indole-3-acetamide	MeSH

Chemical Formula

C₂₈H₃₇FN₂O

Average Molecular Weight

436.615

Monoisotopic Molecular Weight

436.288991982

IUPAC Name

2-[2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide

Traditional Name

2-[2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide

CAS Registry Number

Not Available

SMILES

CCCCCCN(CCCCCC)C(=O)CC1=C(NC2=CC=CC=C12)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C28H37FN2O/c1-3-5-7-11-19-31(20-12-8-6-4-2)27(32)21-25-24-13-9-10-14-26(24)30-28(25)22-15-17-23(29)18-16-22/h9-10,13-18,30H,3-8,11-12,19-21H2,1-2H3

InChI Key

VUWXAQFLTSBUDB-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
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Tertiary carboxylic acid amide
Heteroaromatic compound
Pyrrole
Carboxamide group
Azacycle
Carboxylic acid derivative
Organopnictogen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	7.36	ALOGPS
logP	7.49	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	14.81	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	36.1 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	131.45 m³·mol⁻¹	ChemAxon
Polarizability	51.17 Å³	ChemAxon
Number of Rings	3	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-2H]-	248.295	30932474
DeepCCS	[M+Na]+	224.476	30932474
AllCCS	[M+H]+	209.1	32859911
AllCCS	[M+H-H2O]+	207.1	32859911
AllCCS	[M+NH4]+	210.9	32859911
AllCCS	[M+Na]+	211.4	32859911
AllCCS	[M-H]-	202.9	32859911
AllCCS	[M+Na-2H]-	204.4	32859911
AllCCS	[M+HCOO]-	206.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide	CCCCCCN(CCCCCC)C(=O)CC1=C(NC2=CC=CC=C12)C1=CC=C(F)C=C1	4536.3	Standard polar	33892256
N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide	CCCCCCN(CCCCCC)C(=O)CC1=C(NC2=CC=CC=C12)C1=CC=C(F)C=C1	3337.3	Standard non polar	33892256
N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide	CCCCCCN(CCCCCC)C(=O)CC1=C(NC2=CC=CC=C12)C1=CC=C(F)C=C1	3381.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide,1TMS,isomer #1	CCCCCCN(CCCCCC)C(=O)CC1=C(C2=CC=C(F)C=C2)N([Si](C)(C)C)C2=CC=CC=C12	3437.5	Semi standard non polar	33892256
N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide,1TMS,isomer #1	CCCCCCN(CCCCCC)C(=O)CC1=C(C2=CC=C(F)C=C2)N([Si](C)(C)C)C2=CC=CC=C12	3157.8	Standard non polar	33892256
N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide,1TMS,isomer #1	CCCCCCN(CCCCCC)C(=O)CC1=C(C2=CC=C(F)C=C2)N([Si](C)(C)C)C2=CC=CC=C12	3774.2	Standard polar	33892256
N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide,1TBDMS,isomer #1	CCCCCCN(CCCCCC)C(=O)CC1=C(C2=CC=C(F)C=C2)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3585.6	Semi standard non polar	33892256
N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide,1TBDMS,isomer #1	CCCCCCN(CCCCCC)C(=O)CC1=C(C2=CC=C(F)C=C2)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3347.6	Standard non polar	33892256
N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide,1TBDMS,isomer #1	CCCCCCN(CCCCCC)C(=O)CC1=C(C2=CC=C(F)C=C2)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3832.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fki-8192000000-036343f543738f9e2ecb	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide 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,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide 10V, Positive-QTOF	splash10-000i-1000900000-8cb8140fcbdf1f7d228d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide 20V, Positive-QTOF	splash10-000i-9258600000-c2d612ac7f7bf61e156d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide 40V, Positive-QTOF	splash10-00di-6391000000-080cbf9465e3f7b9bb43	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide 10V, Negative-QTOF	splash10-000i-1000900000-d72befc852c4d85a7f9a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide 20V, Negative-QTOF	splash10-0f79-1158900000-7eff8a7114dbe40318bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide 40V, Negative-QTOF	splash10-03k9-0092000000-372a6218e8b70de95649	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

116994

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 N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide (HMDB0252246)

MOL for HMDB0252246 (N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide)

3D MOL for HMDB0252246 (N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide)

3D SDF for HMDB0252246 (N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide)

3D-SDF for HMDB0252246 (N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide)

PDB for HMDB0252246 (N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide)

3D PDB for HMDB0252246 (N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide)

SMILES for HMDB0252246 (N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide)

INCHI for HMDB0252246 (N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide)

Structure for HMDB0252246 (N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide)

3D Structure for HMDB0252246 (N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra