General Information of the Compound
Compound ID
CP0504632
Compound Name
3-(phenylsulfonyl)-1-(pyrrolidin-3-yl)-1H-indole
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Synonyms
1H-Indole, 3-(phenylsulfonyl)-1-(3-pyrrolidinyl)-
3-(phenylsulfonyl)-1-(pyrrolidin-3-yl)-1H-indole
651335-54-5
BDBM50313139
CHEMBL1076665
CTK1J9030
DTXSID20431690
SCHEMBL4067463
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Structure
Formula
C18H18N2O2S
Molecular Weight
326.421
Canonical SMILES
O=S(=O)(c1cn(C2CCNC2)c2ccccc12)c1ccccc1
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InChI
InChI=1S/C18H18N2O2S/c21-23(22,15-6-2-1-3-7-15)18-13-20(14-10-11-19-12-14)17-9-5-4-8-16(17)18/h1-9,13-14,19H,10-12H2
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InChIKey
RLICEYAZXFQQMC-UHFFFAOYSA-N
Physicochemical Property
logP
3.0085
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
51.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 9840311
SID: 14801692
ChEMBL ID
CHEMBL1076665
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 = 60 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 3-(phenylsulfonyl)-1-(pyrrolidin-3-yl)-1H-indole )
Drug Name 3-(phenylsulfonyl)-1-(pyrrolidin-3-yl)-1H-indole
Target(s)
5-HT 6 receptor (HTR6)
 Target Info 
Inhibitor