3-Bromo-4-cyanoindole - CAS 1186663-64-8

Catalog:	BB004225
Product Name:	3-Bromo-4-cyanoindole
CAS:	1186663-64-8
Synonyms:	3-bromo-1H-indole-4-carbonitrile; 3-bromo-1H-indole-4-carbonitrile

Technical Data

Patents

Computed Properties

IUPAC Name:	3-bromo-1H-indole-4-carbonitrile
Description:	3-Bromo-4-cyanoindole (CAS# 1186663-64-8) is a useful research chemical.
Molecular Weight:	221.05
Molecular Formula:	C9H5BrN2
Canonical SMILES:	C1=CC(=C2C(=C1)NC=C2Br)C#N
InChI:	InChI=1S/C9H5BrN2/c10-7-5-12-8-3-1-2-6(4-11)9(7)8/h1-3,5,12H
InChI Key:	FFSJNHMOWYMQJQ-UHFFFAOYSA-N
LogP:	2.80208

Publication Number	Title	Priority Date
AU-2010264698-A1	1, 3-disubstituted imidazolidin-2-one derivatives as inhibitors of CYP 17	20090626
AU-2010264698-B2	1, 3-disubstituted imidazolidin-2-one derivatives as inhibitors of CYP 17	20090626
AU-2010264698-C1	1, 3-disubstituted imidazolidin-2-one derivatives as inhibitors of CYP 17	20090626
EP-2445903-B1	1,3-disubstituted imidazolidin-2-one derivatives as inhibitors of cyp 17	20090626
JP-2012530763-A	1,3-disubstituted imidazolidin-2-one derivatives as CYP17 inhibitors	20090626

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Complexity:	220
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	219.96361
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	219.96361
Rotatable Bond Count:	0
Topological Polar Surface Area:	39.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5