General Information of the Compound
Compound ID
CP0419110
Compound Name
(2,2,3,3-Tetramethylcyclopropyl)(1-(2-(thiophen-2-yl)ethyl)-1H-indol-3-yl)methanone
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Structure
Formula
C22H25NOS
Molecular Weight
351.515
Canonical SMILES
CC1(C)C(C(=O)c2cn(CCc3cccs3)c3ccccc23)C1(C)C
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InChI
InChI=1S/C22H25NOS/c1-21(2)20(22(21,3)4)19(24)17-14-23(12-11-15-8-7-13-25-15)18-10-6-5-9-16(17)18/h5-10,13-14,20H,11-12H2,1-4H3
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InChIKey
YWZNODBTGLYMLC-UHFFFAOYSA-N
Physicochemical Property
logP
5.8104
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
22
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 11688907
SID: 16793261
ChEMBL ID
CHEMBL569300
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)  1
1
EC50 = 96 nM
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