General Information of the Compound
Compound ID
CP0226748
Compound Name
3-[1-(1H-indol-3-yl)propyl]-1H-indole
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Structure
Formula
C19H18N2
Molecular Weight
274.367
Canonical SMILES
CCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
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InChI
InChI=1S/C19H18N2/c1-2-13(16-11-20-18-9-5-3-7-14(16)18)17-12-21-19-10-6-4-8-15(17)19/h3-13,20-21H,2H2,1H3
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InChIKey
VLRKPFYDODUEOZ-UHFFFAOYSA-N
Physicochemical Property
logP
5.1911
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
31.58
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
0
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: 11150029
SID: 16228652
ChEMBL ID
CHEMBL4085470
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 = 2970 nM
   TI
   LI
   LO
   TS
2
EC50 > 10000 nM
   TI
   LI
   LO
   TS
3
IC50 = 46300 nM
   TI
   LI
   LO
   TS