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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:20:31 UTC

Update Date

2021-09-26 23:15:46 UTC

HMDB ID

HMDB0258664

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-

Description

2-fluoro-5-{5H-pyrido[4,3-b]indol-7-yl}pyridine belongs to the class of organic compounds known as gamma carbolines. These are polycyclic aromatic compounds containing a gamma-carbazole(5H-pyrido[4,3-b]indole) moiety, with a structure characterized by the presence of pyridine fused to the pyrrole ring of an indole. Based on a literature review very few articles have been published on 2-fluoro-5-{5H-pyrido[4,3-b]indol-7-yl}pyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5h-pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)- 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

HMDB0258664
     RDKit          3D
5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-
 30 33  0  0  0  0  0  0  0  0999 V2000
   -6.8504   -0.1302    0.5670 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5007   -0.0926    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259   -0.2869   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -0.2350   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    0.0086    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    0.0661   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    0.5305   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    0.6042   -1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    0.2146   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -0.2555    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -0.3247    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -0.5518    1.5489 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   -0.2930    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.4202    1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -0.0515    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803    0.4210   -0.9024 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    0.5603   -1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315    0.1943   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    0.1979    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902    0.1460    1.4208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5815   -0.4765   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -0.3843   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    0.8455   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.9749   -2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -0.6994    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -0.9390    2.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -0.8022    2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976   -0.1587    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    0.9445   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    0.3930    2.1553 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
 11  6  1  0
 18 13  1  0
 18  9  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 17 29  1  0
 19 30  1  0
M  END


  Mrv1652309112122202D          

 20 23  0  0  0  0            999 V2000
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293    1.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883    1.2701    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258664

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=NC=C(C=C1)C1=CC2=C(C=C1)C1=C(N2)C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H

> <INCHI_KEY>
GETAAWDSFUCLBS-UHFFFAOYSA-N

> <FORMULA>
C16H10FN3

> <MOLECULAR_WEIGHT>
263.275

> <EXACT_MASS>
263.085875497

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
27.2273316295714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-fluoro-5-{5H-pyrido[4,3-b]indol-7-yl}pyridine

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
2.8393988029999995

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.025842016356634

> <JCHEM_PKA_STRONGEST_BASIC>
8.130200586096404

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
75.5257

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-fluoro-5-{5H-pyrido[4,3-b]indol-7-yl}pyridine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258664
     RDKit          3D
5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-
 30 33  0  0  0  0  0  0  0  0999 V2000
   -6.8504   -0.1302    0.5670 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5007   -0.0926    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259   -0.2869   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -0.2350   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    0.0086    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    0.0661   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    0.5305   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    0.6042   -1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    0.2146   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -0.2555    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -0.3247    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -0.5518    1.5489 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   -0.2930    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.4202    1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -0.0515    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803    0.4210   -0.9024 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    0.5603   -1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315    0.1943   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    0.1979    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902    0.1460    1.4208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5815   -0.4765   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -0.3843   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    0.8455   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.9749   -2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -0.6994    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -0.9390    2.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -0.8022    2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976   -0.1587    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    0.9445   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    0.3930    2.1553 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
 11  6  1  0
 18 13  1  0
 18  9  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 17 29  1  0
 19 30  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       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.410  -0.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.899   1.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.375   2.875   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      10.881   3.195   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      11.912   2.051   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.436   0.586   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.930   0.266   0.000  0.00  0.00           C+0
HETATM   13  F   UNK     0      13.418   2.371   0.000  0.00  0.00           F+0
HETATM   14  N   UNK     0       3.610   2.820   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.303  -0.374   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10                                                            
CONECT   14    4   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15    3   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

COMPND    HMDB0258664
HETATM    1  F1  UNL     1      -6.850  -0.130   0.567  1.00  0.00           F  
HETATM    2  C1  UNL     1      -5.501  -0.093   0.365  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.926  -0.287  -0.870  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.554  -0.235  -1.003  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.719   0.009   0.073  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.260   0.066  -0.058  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.722   0.531  -1.236  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.631   0.604  -1.410  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.466   0.215  -0.408  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.947  -0.256   0.785  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.436  -0.325   0.947  1.00  0.00           C  
HETATM   12  N1  UNL     1       2.008  -0.552   1.549  1.00  0.00           N  
HETATM   13  C11 UNL     1       3.160  -0.293   0.899  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.503  -0.420   1.235  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.440  -0.051   0.304  1.00  0.00           C  
HETATM   16  N2  UNL     1       5.080   0.421  -0.902  1.00  0.00           N  
HETATM   17  C14 UNL     1       3.794   0.560  -1.269  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.831   0.194  -0.345  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.340   0.198   1.293  1.00  0.00           C  
HETATM   20  N3  UNL     1      -4.690   0.146   1.421  1.00  0.00           N  
HETATM   21  H1  UNL     1      -5.581  -0.477  -1.704  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.067  -0.384  -1.971  1.00  0.00           H  
HETATM   23  H3  UNL     1      -1.408   0.846  -2.043  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.008   0.975  -2.349  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.834  -0.699   1.898  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.909  -0.939   2.534  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.767  -0.802   2.211  1.00  0.00           H  
HETATM   28  H8  UNL     1       6.498  -0.159   0.584  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.535   0.945  -2.247  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.690   0.393   2.155  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   20
CONECT    3    4   21
CONECT    4    5    5   22
CONECT    5    6   19
CONECT    6    7    7   11
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   18
CONECT   10   11   11   12
CONECT   11   25
CONECT   12   13   26
CONECT   13   14   14   18
CONECT   14   15   27
CONECT   15   16   16   28
CONECT   16   17
CONECT   17   18   18   29
CONECT   19   20   20   30
END

HMDB0258664
     RDKit          3D
5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-
 30 33  0  0  0  0  0  0  0  0999 V2000
   -6.8504   -0.1302    0.5670 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5007   -0.0926    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9259   -0.2869   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -0.2350   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    0.0086    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    0.0661   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    0.5305   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    0.6042   -1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    0.2146   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -0.2555    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -0.3247    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -0.5518    1.5489 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   -0.2930    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.4202    1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -0.0515    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803    0.4210   -0.9024 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    0.5603   -1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315    0.1943   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    0.1979    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902    0.1460    1.4208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5815   -0.4765   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -0.3843   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    0.8455   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.9749   -2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -0.6994    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -0.9390    2.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -0.8022    2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976   -0.1587    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    0.9445   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    0.3930    2.1553 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
 11  6  1  0
 18 13  1  0
 18  9  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 17 29  1  0
 19 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(18F)T807 Compound	MeSH
(18F)Flortaucipir	MeSH
(F-18)-AV-1451	MeSH
7-(6-Fluoropyridin-3-yl)-5H-pyrido(4,3-b)indole	MeSH
T807 Compound	MeSH
Flortaucipir	MeSH
Flortaucipir (18F)	MeSH
Flortaucipir (F 18)	MeSH
Flortaucipir (F-18)	MeSH

Chemical Formula

C₁₆H₁₀FN₃

Average Molecular Weight

263.275

Monoisotopic Molecular Weight

263.085875497

IUPAC Name

2-fluoro-5-{5H-pyrido[4,3-b]indol-7-yl}pyridine

Traditional Name

2-fluoro-5-{5H-pyrido[4,3-b]indol-7-yl}pyridine

CAS Registry Number

Not Available

SMILES

FC1=NC=C(C=C1)C1=CC2=C(C=C1)C1=C(N2)C=CN=C1

InChI Identifier

InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H

InChI Key

GETAAWDSFUCLBS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma carbolines. These are polycyclic aromatic compounds containing a gamma-carbazole(5H-pyrido[4,3-b]indole) moiety, with a structure characterized by the presence of pyridine fused to the pyrrole ring of an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Gamma carbolines

Alternative Parents

Substituents

Gamma-carboline
Indole
Pyrrolopyridine
2-halopyridine
Aryl fluoride
Aryl halide
Pyridine
Benzenoid
Pyrrole
Heteroaromatic compound
Azacycle
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organic nitrogen 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	3.52	ALOGPS
logP	2.84	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.03	ChemAxon
pKa (Strongest Basic)	8.13	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.57 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	75.53 m³·mol⁻¹	ChemAxon
Polarizability	27.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	166.663	30932474
DeepCCS	[M-H]-	164.305	30932474
DeepCCS	[M-2H]-	197.478	30932474
DeepCCS	[M+Na]+	172.756	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-	FC1=NC=C(C=C1)C1=CC2=C(C=C1)C1=C(N2)C=CN=C1	3841.8	Standard polar	33892256
5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-	FC1=NC=C(C=C1)C1=CC2=C(C=C1)C1=C(N2)C=CN=C1	2572.0	Standard non polar	33892256
5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-	FC1=NC=C(C=C1)C1=CC2=C(C=C1)C1=C(N2)C=CN=C1	2903.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-,1TMS,isomer #1	C[Si](C)(C)N1C2=CC=NC=C2C2=CC=C(C3=CC=C(F)N=C3)C=C21	2915.9	Semi standard non polar	33892256
5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-,1TMS,isomer #1	C[Si](C)(C)N1C2=CC=NC=C2C2=CC=C(C3=CC=C(F)N=C3)C=C21	2716.6	Standard non polar	33892256
5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-,1TMS,isomer #1	C[Si](C)(C)N1C2=CC=NC=C2C2=CC=C(C3=CC=C(F)N=C3)C=C21	3156.3	Standard polar	33892256
5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=NC=C2C2=CC=C(C3=CC=C(F)N=C3)C=C21	3093.9	Semi standard non polar	33892256
5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=NC=C2C2=CC=C(C3=CC=C(F)N=C3)C=C21	2941.9	Standard non polar	33892256
5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC=NC=C2C2=CC=C(C3=CC=C(F)N=C3)C=C21	3229.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0190000000-fbd6a74a1e92d20db0ae	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

32699920

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 5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)- (HMDB0258664)

MOL for HMDB0258664 (5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-)

3D MOL for HMDB0258664 (5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-)

3D SDF for HMDB0258664 (5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-)

3D-SDF for HMDB0258664 (5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-)

PDB for HMDB0258664 (5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-)

3D PDB for HMDB0258664 (5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-)

SMILES for HMDB0258664 (5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-)

INCHI for HMDB0258664 (5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-)

Structure for HMDB0258664 (5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-)

3D Structure for HMDB0258664 (5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra