3-(4-Aminobutyl)-1H-indole-5-carbonitrile - CAS 143612-85-5

Name: 3-(4-Aminobutyl)-1H-indole-5-carbonitrile
Brand: BOC Sciences
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Catalog:	BB060739
Product Name:	3-(4-Aminobutyl)-1H-indole-5-carbonitrile
CAS:	143612-85-5
Synonyms:	3-(4-aminobutyl)-1H-indole-5-carbonitrile; 1H-Indole-5-carbonitrile, 3-(4-aminobutyl)-; 2PTT8U3TU5; 3-(4-Aminobutyl)-5-cyanoindole; 1H-Indole-5-carbonitrile,3-(4-aminobutyl)-

Technical Data

IUPAC Name:	3-(4-aminobutyl)-1H-indole-5-carbonitrile
Description:	3-(4-Aminobutyl)-1H-indole-5-carbonitrile could be a useful reagent for preparing CNS agents.
Molecular Weight:	213.28
Molecular Formula:	C13H15N3
Canonical SMILES:	C1=CC2=C(C=C1C#N)C(=CN2)CCCCN
InChI:	InChI=1S/C13H15N3/c14-6-2-1-3-11-9-16-13-5-4-10(8-15)7-12(11)13/h4-5,7,9,16H,1-3,6,14H2
InChI Key:	SEVLXUBQTKDVRL-UHFFFAOYSA-N
Melting Point:	89 - 91°C
Solubility:	Acetonitrile (Slightly), Chloroform (Slightly)
Appearance:	Pale Yellow to Light Yellow Solid
Storage:	-20°C Freezer, Under inert atmosphere
References:	Boettcher, H., et al. Ger. Offen. (1992), DE 4101686 A1.

Complexity:	268
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	213.126597491
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	213.126597491
Rotatable Bond Count:	4
Topological Polar Surface Area:	65.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1