General Information of the Compound
Compound ID
CP0176991
Compound Name
1-(3-methoxybenzyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
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Structure
Formula
C20H22N2O2
Molecular Weight
322.408
Canonical SMILES
COc1cccc(CC2NCCc3c2[nH]c2ccc(OC)cc32)c1
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InChI
InChI=1S/C20H22N2O2/c1-23-14-5-3-4-13(10-14)11-19-20-16(8-9-21-19)17-12-15(24-2)6-7-18(17)22-20/h3-7,10,12,19,21-22H,8-9,11H2,1-2H3
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InChIKey
RVMXCARDLOKQQD-UHFFFAOYSA-N
Physicochemical Property
logP
3.6146
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
46.28
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 44439390
ChEMBL ID
CHEMBL393275
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: PT00941, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 45 nM
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   LI
   LO
   TS