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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:30:52 UTC

Update Date

2021-09-26 22:58:28 UTC

HMDB ID

HMDB0248268

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole

Description

1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole, also known as AM694, belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group. Based on a literature review a significant number of articles have been published on 1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(5-fluoropentyl)-3-(2-iodobenzoyl)indole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0248268
     RDKit          3D
1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole
 43 45  0  0  0  0  0  0  0  0999 V2000
   -4.0501   -1.6631   -0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   -0.7026   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262    0.6579   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    1.0127   -1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009    2.2746   -1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341    3.2475   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    2.9205    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670    1.6495    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    1.1178    1.9097 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932   -0.9955   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -0.2082   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -0.8819   -0.5838 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575   -0.3242   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306031609522D          

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M  END
> <DATABASE_ID>
HMDB0248268

> <DATABASE_NAME>
hmdb

> <SMILES>
FCCCCCN1C=C(C(=O)C2=CC=CC=C2I)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H19FINO/c21-12-6-1-7-13-23-14-17(15-8-3-5-11-19(15)23)20(24)16-9-2-4-10-18(16)22/h2-5,8-11,14H,1,6-7,12-13H2

> <INCHI_KEY>
LFFIIZFINPPEMC-UHFFFAOYSA-N

> <FORMULA>
C20H19FINO

> <MOLECULAR_WEIGHT>
435.281

> <EXACT_MASS>
435.04954

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
40.2782332122354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5-fluoropentyl)-3-(2-iodobenzoyl)-1H-indole

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.906862227333333

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.660350957271971

> <JCHEM_POLAR_SURFACE_AREA>
22.0

> <JCHEM_REFRACTIVITY>
104.69039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-fluoropentyl)-3-(2-iodobenzoyl)indole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248268
     RDKit          3D
1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole
 43 45  0  0  0  0  0  0  0  0999 V2000
   -4.0501   -1.6631   -0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   -0.7026   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262    0.6579   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    1.0127   -1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009    2.2746   -1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341    3.2475   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    2.9205    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670    1.6495    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    1.1178    1.9097 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932   -0.9955   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -0.2082   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7575   -0.3242   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4208    1.6582    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544    2.1125    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582    2.7987    1.3476 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   -2.1045   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -3.1762    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -4.3644    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -4.4588    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -3.3805    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -2.1977    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      13.059   3.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.322   0.794   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.480   4.396   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.949  -0.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.449   5.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.725   3.129   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.393   3.129   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.004   2.931   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.791   0.955   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.043  -1.859   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.943   5.220   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.392   3.899   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.726   3.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.221   1.597   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.497   2.611   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.885  -0.291   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.727   1.277   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.512  -1.698   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.467   3.755   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.354  -0.130   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0       9.058   3.129   0.000  0.00  0.00           F+0
HETATM   22  I   UNK     0      20.607  -2.944   0.000  0.00  0.00           I+0
HETATM   23  N   UNK     0      17.060   3.129   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      18.449  -1.376   0.000  0.00  0.00           O+0
CONECT    1    6    7                                                       
CONECT    2    4    9                                                       
CONECT    3    5    8                                                       
CONECT    4    2   10                                                       
CONECT    5    3   11                                                       
CONECT    6    1   12                                                       
CONECT    7    1   13                                                       
CONECT    8    3   15                                                       
CONECT    9    2   16                                                       
CONECT   10    4   18                                                       
CONECT   11    5   19                                                       
CONECT   12    6   21                                                       
CONECT   13    7   23                                                       
CONECT   14   17   23                                                       
CONECT   15    8   17   19                                                  
CONECT   16    9   18   20                                                  
CONECT   17   14   15   20                                                  
CONECT   18   10   16   22                                                  
CONECT   19   11   15   23                                                  
CONECT   20   16   17   24                                                  
CONECT   21   12                                                            
CONECT   22   18                                                            
CONECT   23   13   14   19                                                  
CONECT   24   20                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0248268
HETATM    1  O1  UNL     1      -4.050  -1.663  -0.388  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.222  -0.703  -0.449  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.726   0.658  -0.548  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.591   1.013  -1.559  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.101   2.275  -1.710  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.734   3.248  -0.805  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.874   2.920   0.211  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.367   1.650   0.353  1.00  0.00           C  
HETATM    9  I1  UNL     1      -2.041   1.118   1.910  1.00  0.00           I  
HETATM   10  C8  UNL     1      -1.793  -0.996  -0.417  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.727  -0.208  -0.771  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.447  -0.882  -0.584  1.00  0.00           N  
HETATM   13  C10 UNL     1       1.758  -0.324  -0.865  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.353   0.390   0.329  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.692   0.918  -0.076  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.421   1.658   1.001  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.754   2.113   0.392  1.00  0.00           C  
HETATM   18  F1  UNL     1       6.458   2.799   1.348  1.00  0.00           F  
HETATM   19  C15 UNL     1       0.146  -2.104  -0.110  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.937  -3.176   0.247  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.373  -4.364   0.723  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.986  -4.459   0.833  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.770  -3.380   0.473  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.233  -2.198   0.001  1.00  0.00           C  
HETATM   25  H1  UNL     1      -4.870   0.219  -2.269  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.772   2.454  -2.535  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.127   4.263  -0.903  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.576   3.690   0.937  1.00  0.00           H  
HETATM   29  H5  UNL     1      -0.839   0.806  -1.144  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.702   0.374  -1.731  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.443  -1.145  -1.189  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.363  -0.252   1.209  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.697   1.287   0.525  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.524   1.602  -0.949  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.356   0.111  -0.466  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.823   2.543   1.311  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.589   0.976   1.851  1.00  0.00           H  
HETATM   38  H14 UNL     1       5.522   2.743  -0.486  1.00  0.00           H  
HETATM   39  H15 UNL     1       6.275   1.172   0.086  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.007  -3.106   0.161  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.010  -5.194   0.999  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.420  -5.386   1.204  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.831  -3.458   0.560  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4    4    8
CONECT    4    5   25
CONECT    5    6    6   26
CONECT    6    7   27
CONECT    7    8    8   28
CONECT    8    9
CONECT   10   11   11   24
CONECT   11   12   29
CONECT   12   13   19
CONECT   13   14   30   31
CONECT   14   15   32   33
CONECT   15   16   34   35
CONECT   16   17   36   37
CONECT   17   18   38   39
CONECT   19   20   20   24
CONECT   20   21   40
CONECT   21   22   22   41
CONECT   22   23   42
CONECT   23   24   24   43
END

HMDB0248268
     RDKit          3D
1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole
 43 45  0  0  0  0  0  0  0  0999 V2000
   -4.0501   -1.6631   -0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   -0.7026   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262    0.6579   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    1.0127   -1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009    2.2746   -1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341    3.2475   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    2.9205    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670    1.6495    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    1.1178    1.9097 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932   -0.9955   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -0.2082   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -0.8819   -0.5838 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575   -0.3242   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529    0.3900    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.9178   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208    1.6582    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544    2.1125    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582    2.7987    1.3476 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   -2.1045   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -3.1762    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -4.3644    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -4.4588    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -3.3805    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -2.1977    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697    0.2195   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7722    2.4535   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1273    4.2633   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763    3.6901    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395    0.8060   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016    0.3744   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -1.1454   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -0.2519    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    1.2870    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    1.6017   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    0.1111   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    2.5433    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.9759    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219    2.7431   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749    1.1719    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065   -3.1056    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104   -5.1944    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -5.3860    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -3.4576    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  8  3  1  0
 24 10  1  0
 24 19  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
 11 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AM-694	ChEBI
AM694	ChEBI
AM694 CPD	HMDB

Chemical Formula

C₂₀H₁₉FINO

Average Molecular Weight

435.281

Monoisotopic Molecular Weight

435.04954

IUPAC Name

1-(5-fluoropentyl)-3-(2-iodobenzoyl)-1H-indole

Traditional Name

1-(5-fluoropentyl)-3-(2-iodobenzoyl)indole

CAS Registry Number

Not Available

SMILES

FCCCCCN1C=C(C(=O)C2=CC=CC=C2I)C2=CC=CC=C12

InChI Identifier

InChI=1S/C20H19FINO/c21-12-6-1-7-13-23-14-17(15-8-3-5-11-19(15)23)20(24)16-9-2-4-10-18(16)22/h2-5,8-11,14H,1,6-7,12-13H2

InChI Key

LFFIIZFINPPEMC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Benzoylindoles

Direct Parent

Benzoylindoles

Alternative Parents

Substituents

Benzoylindole
Aryl-phenylketone
Indolecarboxylic acid derivative
N-alkylindole
Indole
Benzoyl
Aryl ketone
Iodobenzene
Halobenzene
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Vinylogous halide
Vinylogous amide
Ketone
Azacycle
Organofluoride
Organoiodide
Organonitrogen compound
Organooxygen compound
Alkyl fluoride
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Organohalogen 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)

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	5.39	ALOGPS
logP	5.91	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-7.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	104.69 m³·mol⁻¹	ChemAxon
Polarizability	40.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	218.087	30932474
DeepCCS	[M+Na]+	193.653	30932474
AllCCS	[M+H]+	192.4	32859911
AllCCS	[M+H-H2O]+	189.9	32859911
AllCCS	[M+NH4]+	194.8	32859911
AllCCS	[M+Na]+	195.5	32859911
AllCCS	[M-H]-	186.0	32859911
AllCCS	[M+Na-2H]-	186.4	32859911
AllCCS	[M+HCOO]-	186.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole	FCCCCCN1C=C(C(=O)C2=CC=CC=C2I)C2=CC=CC=C12	3753.1	Standard polar	33892256
1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole	FCCCCCN1C=C(C(=O)C2=CC=CC=C2I)C2=CC=CC=C12	2924.5	Standard non polar	33892256
1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole	FCCCCCN1C=C(C(=O)C2=CC=CC=C2I)C2=CC=CC=C12	3136.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-7097400000-fc7eddc25af1661f03ef	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole 10V, Positive-QTOF	splash10-0019-1080900000-eaab145c5609885e0fe9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole 20V, Positive-QTOF	splash10-001r-3091300000-2b3c936aa7511d98eef8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole 40V, Positive-QTOF	splash10-0016-8930000000-f7562f90a850f35d4def	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole 10V, Negative-QTOF	splash10-001i-0000900000-dc9dd94531873f680f4f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole 20V, Negative-QTOF	splash10-01qa-1123900000-f2c52443be7e73b2f005	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole 40V, Negative-QTOF	splash10-00kg-2924000000-25c65b7d3cbce338c28f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole 10V, Positive-QTOF	splash10-0019-0070900000-01310cc334304df472b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole 20V, Positive-QTOF	splash10-001r-0090800000-287041010280ce742800	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole 40V, Positive-QTOF	splash10-001i-0592200000-3e33b07517a6d398e903	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole 10V, Negative-QTOF	splash10-003r-0600900000-1fa2f2bbe512533720e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole 20V, Negative-QTOF	splash10-004i-0900000000-0dba40d354fa6a5575e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole 40V, Negative-QTOF	splash10-004i-0900000000-088f18c033ac44e96e4b	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

8064843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

AM-694

METLIN ID

Not Available

PubChem Compound

9889172

PDB ID

Not Available

ChEBI ID

138017

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-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole (HMDB0248268)

MOL for HMDB0248268 (1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole)

3D MOL for HMDB0248268 (1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole)

3D SDF for HMDB0248268 (1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole)

3D-SDF for HMDB0248268 (1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole)

PDB for HMDB0248268 (1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole)

3D PDB for HMDB0248268 (1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole)

SMILES for HMDB0248268 (1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole)

INCHI for HMDB0248268 (1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole)

Structure for HMDB0248268 (1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole)

3D Structure for HMDB0248268 (1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra