General Information of the Compound
Compound ID
CP0393682
Compound Name
bis(1H-indol-3-yl)methanone
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Structure
Formula
C17H12N2O
Molecular Weight
260.296
Canonical SMILES
O=C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
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InChI
InChI=1S/C17H12N2O/c20-17(13-9-18-15-7-3-1-5-11(13)15)14-10-19-16-8-4-2-6-12(14)16/h1-10,18-19H
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InChIKey
HYJTUULYIOBNLS-UHFFFAOYSA-N
Physicochemical Property
logP
3.8802
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
48.65
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
1
Complexity
20

"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: 12380289
ChEMBL ID
CHEMBL4087824
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: PT04383, G-protein coupled receptor 84
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  3
1
EC50 = 553 nM
   TI
   LI
   LO
   TS
2
EC50 = 1930 nM
   TI
   LI
   LO
   TS
3
EC50 = 19000 nM
   TI
   LI
   LO
   TS