General Information of the Compound
Compound ID
CP0373398
Compound Name
6-methoxy-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
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Structure
Formula
C23H31NO3
Molecular Weight
369.505
Canonical SMILES
COc1ccc2c(cn(CC3CCOCC3)c2c1)C(=O)C1C(C)(C)C1(C)C
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InChI
InChI=1S/C23H31NO3/c1-22(2)21(23(22,3)4)20(25)18-14-24(13-15-8-10-27-11-9-15)19-12-16(26-5)6-7-17(18)19/h6-7,12,14-15,21H,8-11,13H2,1-5H3
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InChIKey
JWKATRJTLFUZFN-UHFFFAOYSA-N
Physicochemical Property
logP
4.9414
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
40.46
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 11508949
SID: 16610884
ChEMBL ID
CHEMBL269851
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: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
2
Ki = 0.5129 nM
   TI
   LI
   LO
   TS