General Information of the Compound
Compound ID
CP0393696
Compound Name
1-methyl-3-[(1-methylindol-3-yl)methyl]indole
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Structure
Formula
C19H18N2
Molecular Weight
274.367
Canonical SMILES
Cn1cc(Cc2cn(C)c3ccccc23)c2ccccc12
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InChI
InChI=1S/C19H18N2/c1-20-12-14(16-7-3-5-9-18(16)20)11-15-13-21(2)19-10-6-4-8-17(15)19/h3-10,12-13H,11H2,1-2H3
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InChIKey
ZACMZGNBTFBTPV-UHFFFAOYSA-N
Physicochemical Property
logP
4.2608
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
9.86
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
21

"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: 9878666
SID: 14844633
ChEMBL ID
CHEMBL246297
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)  2
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
2
IC50 = 14000 nM
   TI
   LI
   LO
   TS