General Information of the Compound
Compound ID
CP0205227
Compound Name
N-[(5-methylfuran-2-yl)methyl]-N-propan-2-yl-1H-indole-2-carboxamide
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Structure
Formula
C18H20N2O2
Molecular Weight
296.37
Canonical SMILES
CC(C)N(Cc1ccc(C)o1)C(=O)c1cc2ccccc2[nH]1
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InChI
InChI=1S/C18H20N2O2/c1-12(2)20(11-15-9-8-13(3)22-15)18(21)17-10-14-6-4-5-7-16(14)19-17/h4-10,12,19H,11H2,1-3H3
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InChIKey
QPHNDZRMCFNBNX-UHFFFAOYSA-N
Physicochemical Property
logP
4.12012
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
49.24
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 47049885
ChEMBL ID
CHEMBL3318061
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: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000141 LNCaP Homo sapiens (Human)  2
1
IC50 = 3320 nM
   TI
   LI
   LO
   TS
2
IC50 = 3420 nM
   TI
   LI
   LO
   TS