2'-(3,4,5-trimethoxyphenyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one hydrochloride

• ChemBase ID: 224693
• Molecular Formular: C20H23ClN2O4
• Molecular Mass: 390.86062
• Monoisotopic Mass: 390.13463491
• SMILES: C12(C(=O)Nc3c1cccc3)C(c1cc(c(c(c1)OC)OC)OC)NCC2.Cl
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1NCCC21C(=O)Nc1c2cccc1.Cl
• InChI: InChI=1S/C20H22N2O4.ClH/c1-24-15-10-12(11-16(25-2)17(15)26-3)18-20(8-9-21-18)13-6-4-5-7-14(13)22-19(20)23;/h4-7,10-11,18,21H,8-9H2,1-3H3,(H,22,23);1H
• InChIKey: QSURVOCORQCLRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-(3,4,5-trimethoxyphenyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one hydrochloride
• IUPAC Traditional name: 2'-(3,4,5-trimethoxyphenyl)-1H-spiro[indole-3,3'-pyrrolidine]-2-one hydrochloride

Database IDs

• PubChem SID: 164280603
• PubChem CID: 52994353

CALCULATED PROPERTIES

• Acid pKa: 13.148739
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1301985
• LogD (pH = 7.4): -0.09816182
• Log P: 2.0536716
• Molar Refractivity: 98.808 cm^3
• Polarizability: 37.9475 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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