3-(4-Chlorobutanoyl)-1H-indole-5-carbonitrile - CAS 276863-95-7

Name: 3-(4-Chlorobutanoyl)-1H-indole-5-carbonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB019643
Product Name:	3-(4-Chlorobutanoyl)-1H-indole-5-carbonitrile
CAS:	276863-95-7
Synonyms:	3-(4-chloro-1-oxobutyl)-1H-indole-5-carbonitrile; 3-(4-chlorobutanoyl)-1H-indole-5-carbonitrile

Technical Data

Patents

Computed Properties

IUPAC Name:	3-(4-chlorobutanoyl)-1H-indole-5-carbonitrile
Description:	Reactant in the preparation of dual 5-HT1A receptor agonists and serotonin reuptake inhibitors.
Molecular Weight:	246.69
Molecular Formula:	C13H11ClN2O
Canonical SMILES:	C1=CC2=C(C=C1C#N)C(=CN2)C(=O)CCCCl
InChI:	InChI=1S/C13H11ClN2O/c14-5-1-2-13(17)11-8-16-12-4-3-9(7-15)6-10(11)12/h3-4,6,8,16H,1-2,5H2
InChI Key:	DFORIOBMTPKWPE-UHFFFAOYSA-N
Boiling Point:	489.85 °C at 760 mmHg
Density:	1.314 g/cm³
LogP:	3.24128

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Related Functional Groups

Indoles

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[20776-45-8]C17H18N2O
5-Benzyloxytryptamine
[1375064-65-5]C11H9BrClNO2
Ethyl 3-Bromo-5-chloroindole-1-carboxylate
[1375064-48-4]C11H9BrFNO2
Ethyl 3-Bromo-5-fluoroindole-1-carboxylate
[20538-12-9]C12H13NO3
Ethyl 7-methoxy-1H-indole-2-carboxylate
[2124-55-2]C9H7NO2
Indole-4-carboxylic acid

Publication Number	Title	Priority Date
CN-111087340-A	Preparation method of vilazodone intermediate	20191129
CN-110551055-A	Preparation method of 3- (4-chlorobutyl) -5-cyanoindole	20180602
CN-110551055-B	Preparation method of 3- (4-chlorobutyl) -5-cyanoindole	20180602
US-2019330150-A1	Processes for the Preparation of 3-(4-Halobutyl)-5-Cyanoindole	20180430
CN-107501159-B	Synthesis method of vilazodone intermediate 3- (4-chlorobutyl) -5-cyanoindole	20170814

Complexity:	336
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	246.0559907
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	246.0559907
Rotatable Bond Count:	4
Topological Polar Surface Area:	56.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3