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

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

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

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Related Functional Groups

Indoles

[2642-37-7]
Indoxyl sulfate potassium salt
[109021-59-2]
7-Methoxy-1H-indole-3-carbaldehyde
[1375064-59-7]
Ethyl 3-Bromoindole-1-carboxylate
[84639-06-5]
Ethyl 7-(benzyloxy)-1H-indole-2-carboxylate
[20538-12-9]
Ethyl 7-methoxy-1H-indole-2-carboxylate
[6960-46-9]
Ethyl 7-nitroindole-2-carboxylate

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