General Information of the Compound
Compound ID
CP0102529
Compound Name
[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-phenylmethanone
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Structure
Formula
C20H22N2O2
Molecular Weight
322.408
Canonical SMILES
COc1ccc2n(cc(CCN(C)C)c2c1)C(=O)c1ccccc1
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InChI
InChI=1S/C20H22N2O2/c1-21(2)12-11-16-14-22(20(23)15-7-5-4-6-8-15)19-10-9-17(24-3)13-18(16)19/h4-10,13-14H,11-12H2,1-3H3
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InChIKey
JQCCQHBMYRBHBD-UHFFFAOYSA-N
Physicochemical Property
logP
3.4425
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
34.47
Hydrogen Bond Donor Count
0
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: 9905247
SID: 14874824
ChEMBL ID
CHEMBL316881
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)  1
1
Ki = 25 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 18 nM
2 Ki = 25.12 nM