4-(2-{2-[(2R)-2-methylpyrrolidin-1-yl]ethyl}-1-benzofuran-5-yl)benzonitrile

• ChemBase ID: 125579
• Molecular Formular: C22H22N2O
• Molecular Mass: 330.42288
• Monoisotopic Mass: 330.17321333
• SMILES: N#Cc1ccc(c2cc3c(oc(c3)CCN3[C@H](C)CCC3)cc2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1ccc2c(c1)cc(o2)CCN1CCC[C@H]1C
• InChI: InChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18/h4-9,13-14,16H,2-3,10-12H2,1H3/t16-/m1/s1
• InChIKey: KFHYZKCRXNRKRC-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{2-[(2R)-2-methylpyrrolidin-1-yl]ethyl}-1-benzofuran-5-yl)benzonitrile
• IUPAC Traditional name: 4-(2-{2-[(2R)-2-methylpyrrolidin-1-yl]ethyl}-1-benzofuran-5-yl)benzonitrile
• Synonyms: ABT-239

Database IDs

• PubChem SID: 162219929
• PubChem CID: 9818903
• CHEMBL: 351231
• Chemspider ID: 7994652
• Wikipedia Title: ABT-239

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9529019
• LogD (pH = 7.4): 2.078789
• Log P: 4.3794208
• Molar Refractivity: 101.0023 cm^3
• Polarizability: 41.236336 Å^3
• Polar Surface Area: 40.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true