General Information of the Compound
Compound ID
CP0373391
Compound Name
7-(benzyloxy)-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
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Structure
Formula
C29H35NO3
Molecular Weight
445.603
Canonical SMILES
CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3c(OCc4ccccc4)cccc23)C1(C)C
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InChI
InChI=1S/C29H35NO3/c1-28(2)27(29(28,3)4)26(31)23-18-30(17-20-13-15-32-16-14-20)25-22(23)11-8-12-24(25)33-19-21-9-6-5-7-10-21/h5-12,18,20,27H,13-17,19H2,1-4H3
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InChIKey
UIFVUGXLVUHXDZ-UHFFFAOYSA-N
Physicochemical Property
logP
6.5118
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
40.46
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 11546775
SID: 16648948
ChEMBL ID
CHEMBL271565
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 = 3.02 nM
   TI
   LI
   LO
   TS