General Information of the Compound
Compound ID
CP0485094
Compound Name
1-(3-Chloro-benzenesulfonyl)-3-((S)-1-methyl-pyrrolidin-2-ylmethyl)-1H-indole
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Structure
Formula
C20H21ClN2O2S
Molecular Weight
388.92
Canonical SMILES
CN1CCC[C@H]1Cc1cn(c2ccccc12)S(=O)(=O)c1cccc(Cl)c1
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InChI
InChI=1S/C20H21ClN2O2S/c1-22-11-5-7-17(22)12-15-14-23(20-10-3-2-9-19(15)20)26(24,25)18-8-4-6-16(21)13-18/h2-4,6,8-10,13-14,17H,5,7,11-12H2,1H3/t17-/m0/s1
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InChIKey
HGVTZDORLFUYHV-KRWDZBQOSA-N
Physicochemical Property
logP
4.1684
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
42.31
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 44403092
ChEMBL ID
CHEMBL195018
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  2
1
IC50 = 96.2 nM
   TI
   LI
   LO
   TS
2
Ki = 4 nM
   TI
   LI
   LO
   TS