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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:27:03 UTC

Update Date

2021-09-26 23:08:08 UTC

HMDB ID

HMDB0254254

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide

Description

4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review very few articles have been published on 4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-fluoro-n-[3-(1-methylpiperidin-4-yl)-1h-indol-5-yl]benzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide 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


  Mrv1652309112115272D          

 26 29  0  0  0  0            999 V2000
   -1.1633    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.6021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END

HMDB0254254
     RDKit          3D
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.7745   -2.7082   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843   -1.8082   -0.8648 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -0.4872   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437   -0.2706    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735   -0.3043    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    1.0670    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    2.1845    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    3.2122   -0.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    2.7695   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    3.3746   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    2.6653   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    1.3394   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    0.5528   -0.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415    1.0643   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    2.2965   -0.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    0.2003    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1754   -1.1695   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3351   -1.9491    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5642   -1.3684    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6973   -2.1007    0.4114 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6289    0.0019    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4745    0.7529    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416    0.7187    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    1.4255    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -1.2837   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -2.3579   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -2.8248   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300   -2.3962    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476   -3.7180   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548   -0.4483    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227    0.2753   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4024    0.6645    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -1.0817    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.6446    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    2.2191    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    4.1949   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    4.4237   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    3.2005   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -0.4946   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -1.6545   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2509   -3.0141   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5688    0.5164    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5304    1.8438    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -0.3219    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -0.7884   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -1.8102   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -3.1942   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -2.7643    0.6044 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  2  0
  5 25  1  0
 25 26  1  0
 26  2  1  0
 24  6  1  0
 24  9  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
M  END


  Mrv1652309112115272D          

 26 29  0  0  0  0            999 V2000
   -1.1633    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.6021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254254

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC(CC1)C1=CNC2=C1C=C(NC(=O)C1=CC=C(F)C=C1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H22FN3O/c1-25-10-8-14(9-11-25)19-13-23-20-7-6-17(12-18(19)20)24-21(26)15-2-4-16(22)5-3-15/h2-7,12-14,23H,8-11H2,1H3,(H,24,26)

> <INCHI_KEY>
MDMJLMDBRQXOOI-UHFFFAOYSA-N

> <FORMULA>
C21H22FN3O

> <MOLECULAR_WEIGHT>
351.425

> <EXACT_MASS>
351.174690503

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.60646981571065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.794707401333333

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.48398813728635

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.011987415696598

> <JCHEM_PKA_STRONGEST_BASIC>
9.165353369230807

> <JCHEM_POLAR_SURFACE_AREA>
48.13

> <JCHEM_REFRACTIVITY>
103.61009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254254
     RDKit          3D
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.7745   -2.7082   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843   -1.8082   -0.8648 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -0.4872   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437   -0.2706    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735   -0.3043    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    1.0670    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    2.1845    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    3.2122   -0.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    2.7695   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    3.3746   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    2.6653   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    1.3394   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    0.5528   -0.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415    1.0643   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    2.2965   -0.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    0.2003    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1754   -1.1695   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3351   -1.9491    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5642   -1.3684    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6973   -2.1007    0.4114 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6289    0.0019    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4745    0.7529    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416    0.7187    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    1.4255    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -1.2837   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -2.3579   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -2.8248   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300   -2.3962    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476   -3.7180   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548   -0.4483    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227    0.2753   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4024    0.6645    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -1.0817    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.6446    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    2.2191    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    4.1949   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    4.4237   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    3.2005   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -0.4946   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -1.6545   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2509   -3.0141   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5688    0.5164    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5304    1.8438    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -0.3219    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -0.7884   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -1.8102   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -3.1942   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -2.7643    0.6044 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  2  0
  5 25  1  0
 25 26  1  0
 26  2  1  0
 24  6  1  0
 24  9  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  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      -2.171   5.802   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.696   4.337   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.189   4.017   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.287   2.552   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.198   0.237   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.198   1.777   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.864   2.547   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.531   2.547   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.531   4.087   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.865   4.857   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.199   4.087   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.199   2.547   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.865   1.777   0.000  0.00  0.00           C+0
HETATM   26  F   UNK     0      10.533   4.857   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0254254
HETATM    1  C1  UNL     1       5.774  -2.708  -0.539  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.684  -1.808  -0.865  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.900  -0.487  -0.302  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.044  -0.271   0.930  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.574  -0.304   0.653  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.163   1.067   0.260  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.939   2.185   0.051  1.00  0.00           C  
HETATM    8  N2  UNL     1       2.147   3.212  -0.295  1.00  0.00           N  
HETATM    9  C7  UNL     1       0.866   2.770  -0.311  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.342   3.375  -0.589  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.525   2.665  -0.525  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.570   1.339  -0.187  1.00  0.00           C  
HETATM   13  N3  UNL     1      -2.750   0.553  -0.080  1.00  0.00           N  
HETATM   14  C11 UNL     1      -4.041   1.064  -0.020  1.00  0.00           C  
HETATM   15  O1  UNL     1      -4.255   2.296  -0.050  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.236   0.200   0.084  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.175  -1.170  -0.035  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.335  -1.949   0.075  1.00  0.00           C  
HETATM   19  C15 UNL     1      -7.564  -1.368   0.302  1.00  0.00           C  
HETATM   20  F1  UNL     1      -8.697  -2.101   0.411  1.00  0.00           F  
HETATM   21  C16 UNL     1      -7.629   0.002   0.421  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.475   0.753   0.311  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.342   0.719   0.096  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.826   1.425   0.031  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.339  -1.284  -0.487  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.414  -2.358  -0.419  1.00  0.00           C  
HETATM   27  H1  UNL     1       6.510  -2.825  -1.350  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.330  -2.396   0.370  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.348  -3.718  -0.322  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.955  -0.448   0.035  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.723   0.275  -1.062  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.402   0.664   1.404  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.267  -1.082   1.658  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.990  -0.645   1.516  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.013   2.219   0.152  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.415   4.195  -0.521  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.306   4.424  -0.857  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.438   3.200  -0.768  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.610  -0.495  -0.048  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.228  -1.654  -0.215  1.00  0.00           H  
HETATM   41  H15 UNL     1      -6.251  -3.014  -0.023  1.00  0.00           H  
HETATM   42  H16 UNL     1      -8.569   0.516   0.601  1.00  0.00           H  
HETATM   43  H17 UNL     1      -6.530   1.844   0.407  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.302  -0.322   0.371  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.469  -0.788  -1.475  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.384  -1.810  -0.429  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.171  -3.194  -1.113  1.00  0.00           H  
HETATM   48  H22 UNL     1       3.524  -2.764   0.604  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   26
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   25   34
CONECT    6    7    7   24
CONECT    7    8   35
CONECT    8    9   36
CONECT    9   10   10   24
CONECT   10   11   37
CONECT   11   12   12   38
CONECT   12   13   23
CONECT   13   14   39
CONECT   14   15   15   16
CONECT   16   17   17   22
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   20   21
CONECT   21   22   22   42
CONECT   22   43
CONECT   23   24   24   44
CONECT   25   26   45   46
CONECT   26   47   48
END

HMDB0254254
     RDKit          3D
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.7745   -2.7082   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843   -1.8082   -0.8648 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -0.4872   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437   -0.2706    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735   -0.3043    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    1.0670    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    2.1845    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    3.2122   -0.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    2.7695   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    3.3746   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    2.6653   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    1.3394   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    0.5528   -0.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415    1.0643   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    2.2965   -0.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    0.2003    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1754   -1.1695   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3351   -1.9491    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5642   -1.3684    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6973   -2.1007    0.4114 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6289    0.0019    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4745    0.7529    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416    0.7187    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    1.4255    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -1.2837   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -2.3579   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -2.8248   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300   -2.3962    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476   -3.7180   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548   -0.4483    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227    0.2753   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4024    0.6645    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -1.0817    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.6446    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    2.2191    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    4.1949   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    4.4237   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    3.2005   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -0.4946   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -1.6545   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2509   -3.0141   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5688    0.5164    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5304    1.8438    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -0.3219    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -0.7884   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -1.8102   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -3.1942   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -2.7643    0.6044 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  2  0
  5 25  1  0
 25 26  1  0
 26  2  1  0
 24  6  1  0
 24  9  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Fluoro-N-(3-(1-methyl-4-piperidinyl)-1H-indol-5-yl)benzamide	HMDB

Chemical Formula

C₂₁H₂₂FN₃O

Average Molecular Weight

351.425

Monoisotopic Molecular Weight

351.174690503

IUPAC Name

4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide

Traditional Name

4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide

CAS Registry Number

Not Available

SMILES

CN1CCC(CC1)C1=CNC2=C1C=C(NC(=O)C1=CC=C(F)C=C1)C=C2

InChI Identifier

InChI=1S/C21H22FN3O/c1-25-10-8-14(9-11-25)19-13-23-20-7-6-17(12-18(19)20)24-21(26)15-2-4-16(22)5-3-15/h2-7,12-14,23H,8-11H2,1H3,(H,24,26)

InChI Key

MDMJLMDBRQXOOI-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
3-alkylindole
Benzamide
Benzoic acid or derivatives
Benzoyl
Aralkylamine
Fluorobenzene
Halobenzene
Benzenoid
Monocyclic benzene moiety
Aryl halide
Substituted pyrrole
Aryl fluoride
Piperidine
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organohalogen compound
Amine
Organic oxygen compound
Organofluoride
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.18	ALOGPS
logP	3.79	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.01	ChemAxon
pKa (Strongest Basic)	9.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	48.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.61 m³·mol⁻¹	ChemAxon
Polarizability	38.61 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]+	186.245	30932474
DeepCCS	[M-H]-	183.887	30932474
DeepCCS	[M-2H]-	217.858	30932474
DeepCCS	[M+Na]+	193.114	30932474
AllCCS	[M+H]+	186.1	32859911
AllCCS	[M+H-H2O]+	183.2	32859911
AllCCS	[M+NH4]+	188.9	32859911
AllCCS	[M+Na]+	189.7	32859911
AllCCS	[M-H]-	187.9	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	187.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide	CN1CCC(CC1)C1=CNC2=C1C=C(NC(=O)C1=CC=C(F)C=C1)C=C2	4191.5	Standard polar	33892256
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide	CN1CCC(CC1)C1=CNC2=C1C=C(NC(=O)C1=CC=C(F)C=C1)C=C2	3340.0	Standard non polar	33892256
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide	CN1CCC(CC1)C1=CNC2=C1C=C(NC(=O)C1=CC=C(F)C=C1)C=C2	3525.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide,1TMS,isomer #1	CN1CCC(C2=CN([Si](C)(C)C)C3=CC=C(NC(=O)C4=CC=C(F)C=C4)C=C23)CC1	3399.7	Semi standard non polar	33892256
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide,1TMS,isomer #1	CN1CCC(C2=CN([Si](C)(C)C)C3=CC=C(NC(=O)C4=CC=C(F)C=C4)C=C23)CC1	2994.2	Standard non polar	33892256
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide,1TMS,isomer #1	CN1CCC(C2=CN([Si](C)(C)C)C3=CC=C(NC(=O)C4=CC=C(F)C=C4)C=C23)CC1	3701.2	Standard polar	33892256
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide,1TMS,isomer #2	CN1CCC(C2=C[NH]C3=CC=C(N(C(=O)C4=CC=C(F)C=C4)[Si](C)(C)C)C=C23)CC1	3141.4	Semi standard non polar	33892256
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide,1TMS,isomer #2	CN1CCC(C2=C[NH]C3=CC=C(N(C(=O)C4=CC=C(F)C=C4)[Si](C)(C)C)C=C23)CC1	2959.0	Standard non polar	33892256
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide,1TMS,isomer #2	CN1CCC(C2=C[NH]C3=CC=C(N(C(=O)C4=CC=C(F)C=C4)[Si](C)(C)C)C=C23)CC1	3649.8	Standard polar	33892256
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide,2TMS,isomer #1	CN1CCC(C2=CN([Si](C)(C)C)C3=CC=C(N(C(=O)C4=CC=C(F)C=C4)[Si](C)(C)C)C=C23)CC1	3157.9	Semi standard non polar	33892256
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide,2TMS,isomer #1	CN1CCC(C2=CN([Si](C)(C)C)C3=CC=C(N(C(=O)C4=CC=C(F)C=C4)[Si](C)(C)C)C=C23)CC1	2942.2	Standard non polar	33892256
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide,2TMS,isomer #1	CN1CCC(C2=CN([Si](C)(C)C)C3=CC=C(N(C(=O)C4=CC=C(F)C=C4)[Si](C)(C)C)C=C23)CC1	3513.4	Standard polar	33892256
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide,1TBDMS,isomer #1	CN1CCC(C2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(NC(=O)C4=CC=C(F)C=C4)C=C23)CC1	3577.2	Semi standard non polar	33892256
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide,1TBDMS,isomer #1	CN1CCC(C2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(NC(=O)C4=CC=C(F)C=C4)C=C23)CC1	3176.3	Standard non polar	33892256
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide,1TBDMS,isomer #1	CN1CCC(C2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(NC(=O)C4=CC=C(F)C=C4)C=C23)CC1	3799.4	Standard polar	33892256
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide,1TBDMS,isomer #2	CN1CCC(C2=C[NH]C3=CC=C(N(C(=O)C4=CC=C(F)C=C4)[Si](C)(C)C(C)(C)C)C=C23)CC1	3343.9	Semi standard non polar	33892256
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide,1TBDMS,isomer #2	CN1CCC(C2=C[NH]C3=CC=C(N(C(=O)C4=CC=C(F)C=C4)[Si](C)(C)C(C)(C)C)C=C23)CC1	3150.3	Standard non polar	33892256
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide,1TBDMS,isomer #2	CN1CCC(C2=C[NH]C3=CC=C(N(C(=O)C4=CC=C(F)C=C4)[Si](C)(C)C(C)(C)C)C=C23)CC1	3736.6	Standard polar	33892256
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide,2TBDMS,isomer #1	CN1CCC(C2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(N(C(=O)C4=CC=C(F)C=C4)[Si](C)(C)C(C)(C)C)C=C23)CC1	3532.8	Semi standard non polar	33892256
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide,2TBDMS,isomer #1	CN1CCC(C2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(N(C(=O)C4=CC=C(F)C=C4)[Si](C)(C)C(C)(C)C)C=C23)CC1	3307.6	Standard non polar	33892256
4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide,2TBDMS,isomer #1	CN1CCC(C2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(N(C(=O)C4=CC=C(F)C=C4)[Si](C)(C)C(C)(C)C)C=C23)CC1	3657.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1954000000-3c2a90a9ccf37be91b5a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide 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 - 4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide 10V, Positive-QTOF	splash10-0udi-0009000000-f26b4dc1297b82c2ca34	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide 20V, Positive-QTOF	splash10-0udi-0119000000-868d5df8c80ae357a652	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide 40V, Positive-QTOF	splash10-00dj-4945000000-be5591675accc67da5de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide 10V, Negative-QTOF	splash10-0udi-0009000000-1cd6f20b8370726a7076	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide 20V, Negative-QTOF	splash10-0udi-1109000000-9b6d0fd9a318de9c1095	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide 40V, Negative-QTOF	splash10-0002-5689000000-add80ec6ad379748f42a	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

4470773

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5311258

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 4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide (HMDB0254254)

MOL for HMDB0254254 (4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide)

3D MOL for HMDB0254254 (4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide)

3D SDF for HMDB0254254 (4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide)

3D-SDF for HMDB0254254 (4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide)

PDB for HMDB0254254 (4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide)

3D PDB for HMDB0254254 (4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide)

SMILES for HMDB0254254 (4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide)

INCHI for HMDB0254254 (4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide)

Structure for HMDB0254254 (4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide)

3D Structure for HMDB0254254 (4-Fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra