2'-(3,4-dimethoxyphenyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one hydrochloride

• ChemBase ID: 224841
• Molecular Formular: C19H21ClN2O3
• Molecular Mass: 360.83464
• Monoisotopic Mass: 360.12407022
• SMILES: C12(C(=O)Nc3c1cccc3)C(c1cc(c(cc1)OC)OC)NCC2.Cl
• Canonical SMILES: COc1cc(ccc1OC)C1NCCC21C(=O)Nc1c2cccc1.Cl
• InChI: InChI=1S/C19H20N2O3.ClH/c1-23-15-8-7-12(11-16(15)24-2)17-19(9-10-20-17)13-5-3-4-6-14(13)21-18(19)22;/h3-8,11,17,20H,9-10H2,1-2H3,(H,21,22);1H
• InChIKey: JMNQFFHVYNNVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-(3,4-dimethoxyphenyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one hydrochloride
• IUPAC Traditional name: 2'-(3,4-dimethoxyphenyl)-1H-spiro[indole-3,3'-pyrrolidine]-2-one hydrochloride

Database IDs

• PubChem SID: 164280751
• PubChem CID: 52994402

CALCULATED PROPERTIES

• Acid pKa: 13.148811
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9865791
• LogD (pH = 7.4): -0.055295832
• Log P: 2.211343
• Molar Refractivity: 92.3448 cm^3
• Polarizability: 35.422806 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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