General Information of the Compound
Compound ID
CP0405171
Compound Name
1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-5,6-diol
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Structure
Formula
C22H29NO4
Molecular Weight
371.477
Canonical SMILES
CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(O)c(O)cc23)C1(C)C
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InChI
InChI=1S/C22H29NO4/c1-21(2)20(22(21,3)4)19(26)15-12-23(11-13-5-7-27-8-6-13)16-10-18(25)17(24)9-14(15)16/h9-10,12-13,20,24-25H,5-8,11H2,1-4H3
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InChIKey
BVHUBSXFEBLDQD-UHFFFAOYSA-N
Physicochemical Property
logP
4.344
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
71.69
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 24768497
SID: 49840281
ChEMBL ID
CHEMBL272176
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 = 21 nM
   TI
   LI
   LO
   TS
2
Ki = 21.38 nM
   TI
   LI
   LO
   TS