General Information of the Compound
Compound ID
CP0199693
Compound Name
5-fluoro-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1H-indole-2-carboxamide
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Structure
Formula
C17H17FN2O3
Molecular Weight
316.332
Canonical SMILES
COCCN(Cc1ccco1)C(=O)c1cc2cc(F)ccc2[nH]1
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InChI
InChI=1S/C17H17FN2O3/c1-22-8-6-20(11-14-3-2-7-23-14)17(21)16-10-12-9-13(18)4-5-15(12)19-16/h2-5,7,9-10,19H,6,8,11H2,1H3
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InChIKey
XPZUHIWDBUCJJX-UHFFFAOYSA-N
Physicochemical Property
logP
3.1888
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
58.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 32408099
ChEMBL ID
CHEMBL3318057
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 = 6470 nM
   TI
   LI
   LO
   TS
2
IC50 = 6620 nM
   TI
   LI
   LO
   TS