General Information of the Compound
Compound ID
CP0485096
Compound Name
1-(3,4-Dimethoxy-benzenesulfonyl)-3-((S)-1-methyl-pyrrolidin-2-ylmethyl)-1H-indole
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Structure
Formula
C22H26N2O4S
Molecular Weight
414.527
Canonical SMILES
COc1ccc(cc1OC)S(=O)(=O)n1cc(C[C@@H]2CCCN2C)c2ccccc12
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InChI
InChI=1S/C22H26N2O4S/c1-23-12-6-7-17(23)13-16-15-24(20-9-5-4-8-19(16)20)29(25,26)18-10-11-21(27-2)22(14-18)28-3/h4-5,8-11,14-15,17H,6-7,12-13H2,1-3H3/t17-/m0/s1
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InChIKey
JXWPDTWEQZUZDW-KRWDZBQOSA-N
Physicochemical Property
logP
3.5322
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
60.77
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 11524473
SID: 16626451
ChEMBL ID
CHEMBL371886
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 = 0.8 nM
   TI
   LI
   LO
   TS
2
Ki = 8 nM
   TI
   LI
   LO
   TS