General Information of the Compound
Compound ID
CP0498895
Compound Name
3-(phenylsulfonyl)-1-(piperidin-3-yl)-1H-indole
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Synonyms
1H-Indole, 3-(phenylsulfonyl)-1-(3-piperidinyl)-
3-(phenylsulfonyl)-1-(piperidin-3-yl)-1H-indole
651335-52-3
BDBM50313130
CHEMBL1076583
CTK1J9031
DTXSID60434701
SCHEMBL4077273
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Structure
Formula
C19H20N2O2S
Molecular Weight
340.448
Canonical SMILES
O=S(=O)(c1cn(C2CCCNC2)c2ccccc12)c1ccccc1
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InChI
InChI=1S/C19H20N2O2S/c22-24(23,16-8-2-1-3-9-16)19-14-21(15-7-6-12-20-13-15)18-11-5-4-10-17(18)19/h1-5,8-11,14-15,20H,6-7,12-13H2
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InChIKey
QAYPUMLPFJDPQW-UHFFFAOYSA-N
Physicochemical Property
logP
3.3986
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
51.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
24

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 10042892
SID: 15026033
ChEMBL ID
CHEMBL1076583
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01354, 5-hydroxytryptamine receptor 6
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa
 Cell Line Info 
Homo sapiens (Human)  2
1
EC50 = 82 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 13 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 3-(phenylsulfonyl)-1-(piperidin-3-yl)-1H-indole )
Drug Name 3-(phenylsulfonyl)-1-(piperidin-3-yl)-1H-indole
Target(s)
5-HT 6 receptor (HTR6)
 Target Info 
Inhibitor