1-(Cyanomethyl)-1H-indole-6-carboxylic acid - CAS 885266-70-6

Catalog:	BB069193
Product Name:	1-(Cyanomethyl)-1H-indole-6-carboxylic acid
CAS:	885266-70-6
Synonyms:	1-(Cyanomethyl)-1H-indole-6-carboxylic acid; 1-(cyanomethyl)indole-6-carboxylic acid; 1-(Cyanomethyl)-1H-indole-6-carboxylicacid

Technical Data

IUPAC Name:	1-(cyanomethyl)indole-6-carboxylic acid
Description:	Ethyl 1H-Indole-6-carboxylate (E702975) is the starting material for 1-(Cyanomethyl)-1H-indole-6-carboxylic acid. Ethyl 1H-indole-6-carboxylate is used as a reactant in the synthesis of N-substituted indole derivatives as novel Mcl-1 inhibitors.
Molecular Weight:	200.19
Molecular Formula:	C11H8N2O2
Canonical SMILES:	C1=CC(=CC2=C1C=CN2CC#N)C(=O)O
InChI:	InChI=1S/C11H8N2O2/c12-4-6-13-5-3-8-1-2-9(11(14)15)7-10(8)13/h1-3,5,7H,6H2,(H,14,15)
InChI Key:	HOZVCQVCRNSXNF-UHFFFAOYSA-N
References:	Luan, Shenglin, et al. Bioorg. & Med. Chem. Let., 27(9), 1943-1948 (2017),.

Complexity:	307
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	200.058577502
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	200.058577502
Rotatable Bond Count:	2
Topological Polar Surface Area:	66Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4