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

• ChemBase ID: 224893
• Molecular Formular: C19H21ClN2O3
• Molecular Mass: 360.83464
• Monoisotopic Mass: 360.12407022
• SMILES: C12(C(=O)Nc3c1cccc3)C(c1c(ccc(c1)OC)OC)NCC2.Cl
• Canonical SMILES: COc1ccc(c(c1)C1NCCC21C(=O)Nc1c2cccc1)OC.Cl
• InChI: InChI=1S/C19H20N2O3.ClH/c1-23-12-7-8-16(24-2)13(11-12)17-19(9-10-20-17)14-5-3-4-6-15(14)21-18(19)22;/h3-8,11,17,20H,9-10H2,1-2H3,(H,21,22);1H
• InChIKey: ZWQIAEXPQAAQQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280803
• PubChem CID: 52994420

CALCULATED PROPERTIES

• Acid pKa: 13.148552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9117201
• LogD (pH = 7.4): 0.37890935
• Log P: 2.211343
• Molar Refractivity: 92.3448 cm^3
• Polarizability: 35.42062 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