2'-(3,5-dimethoxyphenyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one hydrochloride

• ChemBase ID: 223547
• Molecular Formular: C19H21ClN2O3
• Molecular Mass: 360.83464
• Monoisotopic Mass: 360.12407022
• SMILES: C12(C(=O)Nc3c1cccc3)C(c1cc(cc(c1)OC)OC)NCC2.Cl
• Canonical SMILES: COc1cc(cc(c1)OC)C1NCCC21C(=O)Nc1c2cccc1.Cl
• InChI: InChI=1S/C19H20N2O3.ClH/c1-23-13-9-12(10-14(11-13)24-2)17-19(7-8-20-17)15-5-3-4-6-16(15)21-18(19)22;/h3-6,9-11,17,20H,7-8H2,1-2H3,(H,21,22);1H
• InChIKey: WSEWUFALESPTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-(3,5-dimethoxyphenyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one hydrochloride
• IUPAC Traditional name: 2'-(3,5-dimethoxyphenyl)-1H-spiro[indole-3,3'-pyrrolidine]-2-one hydrochloride

Database IDs

• PubChem SID: 164279457
• PubChem CID: 53229786

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.008925805
• Log P: 2.211343
• Molar Refractivity: 92.3448 cm^3
• Polarizability: 35.421326 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.148768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9791271

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds