1-Boc-3-iodoindole-5-carbonitrile - CAS 864685-26-7

Catalog:	BB037942
Product Name:	1-Boc-3-iodoindole-5-carbonitrile
CAS:	864685-26-7
Synonyms:	5-cyano-3-iodo-1-indolecarboxylic acid tert-butyl ester; tert-butyl 5-cyano-3-iodoindole-1-carboxylate

Technical Data

Patents

Computed Properties

IUPAC Name:	tert-butyl 5-cyano-3-iodoindole-1-carboxylate
Description:	1-Boc-3-iodoindole-5-carbonitrile (CAS# 864685-26-7) is a useful research chemical compound.
Molecular Weight:	368.17
Molecular Formula:	C14H13IN2O2
Canonical SMILES:	CC(C)(C)OC(=O)N1C=C(C2=C1C=CC(=C2)C#N)I
InChI:	InChI=1S/C14H13IN2O2/c1-14(2,3)19-13(18)17-8-11(15)10-6-9(7-16)4-5-12(10)17/h4-6,8H,1-3H3
InChI Key:	GADLXNFRAAUWAD-UHFFFAOYSA-N
MDL:	MFCD05864767
LogP:	3.90078

Publication Number	Title	Priority Date
WO-2014012505-A1	Method for preparing vilazodone and intermediate thereof	20120720
CA-2689374-A1	Pyrimidodiazepinone derivative	20070531
EP-2163554-A1	Pyrimidodiazepinone derivative	20070531
EP-2163554-B1	Pyrimidodiazepinone derivative	20070531
ES-2391549-T3	Pyrimidodiazepinone derivative	20070531

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Complexity:	409
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	368.00218
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	368.00218
Rotatable Bond Count:	2
Topological Polar Surface Area:	55
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6