3-(7-Cyano-5-(2-nitropropyl)indolin-1-yl)propyl Benzoate - CAS 350797-56-7

Catalog:	BB055664
Product Name:	3-(7-Cyano-5-(2-nitropropyl)indolin-1-yl)propyl Benzoate
CAS:	350797-56-7
Synonyms:	1-[3-(Benzoyloxy)propyl]-2,3-dihydro-5-(2-nitropropyl)-1H-Indole-7-carbonitrile

Technical Data

IUPAC Name:	3-[7-cyano-5-(2-nitropropyl)-2,3-dihydroindol-1-yl]propyl benzoate
Description:	3-(7-Cyano-5-(2-nitropropyl)indolin-1-yl)propyl Benzoate is used in the preparation of Silodosin (S465000), an a1a-adrenoceptor antagonist. It is used in treatment of benign prostatic hypertophy.
Molecular Weight:	393.44
Molecular Formula:	C22H23N3O4
Canonical SMILES:	CC(CC1=CC2=C(C(=C1)C#N)N(CC2)CCCOC(=O)C3=CC=CC=C3)[N+](=O)[O-]
InChI:	InChI=1S/C22H23N3O4/c1-16(25(27)28)12-17-13-19-8-10-24(21(19)20(14-17)15-23)9-5-11-29-22(26)18-6-3-2-4-7-18/h2-4,6-7,13-14,16H,5,8-12H2,1H3
InChI Key:	TYYQPIFWISYHQT-UHFFFAOYSA-N
Melting Point:	73-75°C
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	Light Yellow to Yellow Solid
Storage:	4°C
References:	Shibata, K., et al. Mol. Pharmacol., 48, 250 (1995); Murata, S., et al. J. Urol., 164, 578 (2000).

Complexity:	619
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	393.16885622
Formal Charge:	0
Heavy Atom Count:	29
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	393.16885622
Rotatable Bond Count:	8
Topological Polar Surface Area:	99.2Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	4.2