3-[[(2S)-1-Methyl-2-pyrrolidinyl]methyl]-5-[(1E)-2-(phenylsulfonyl)ethenyl]-1H-indole - CAS 362595-66-2

Catalog:	BB059402
Product Name:	3-[[(2S)-1-Methyl-2-pyrrolidinyl]methyl]-5-[(1E)-2-(phenylsulfonyl)ethenyl]-1H-indole
CAS:	362595-66-2
Synonyms:	(S,E)-3-((1-methylpyrrolidin-2-yl)methyl)-5-(2-(phenylsulfonyl)vinyl)-1H-indole; 3-[[(2S)-1-Methyl-2-pyrrolidinyl]methyl]-5-[(1E)-2-(phenylsulfonyl)ethenyl]-1H-indole; 5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indole; 3-(((s)-1-methylpyrrolidin-2-yl)methyl)-5-((e)-2-(phenylsulfonyl)vinyl)-1h-indole

Technical Data

IUPAC Name:	5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
Description:	3-[[(2S)-1-Methyl-2-pyrrolidinyl]methyl]-5-[(1E)-2-(phenylsulfonyl)ethenyl]-1H-indole is an intermediate in the synthesis of ent-Eletriptan (E505005), an enantiomeric impurity of the serotonin 5-HTIB/ID receptor agonist Eletriptan (E505000).
Molecular Weight:	380.5
Molecular Formula:	C22H24N2O2S
Canonical SMILES:	CN1CCCC1CC2=CNC3=C2C=C(C=C3)C=CS(=O)(=O)C4=CC=CC=C4
InChI:	InChI=1S/C22H24N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-11,13-14,16,19,23H,5-6,12,15H2,1H3/b13-11+/t19-/m0/s1
InChI Key:	MJICWWOZPCLNBP-BPOBUFBUSA-N
Solubility:	DCM, Methanol
Appearance:	Brown Solid
References:	Orita, A., et al. Green Chem., 3, 13 (2001).

Complexity:	621
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	1
Exact Mass:	380.15584919
Formal Charge:	0
Heavy Atom Count:	27
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	380.15584919
Rotatable Bond Count:	5
Topological Polar Surface Area:	61.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.1