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

• ChemBase ID: 224538
• Molecular Formular: C18H19ClN2O2
• Molecular Mass: 330.80866
• Monoisotopic Mass: 330.11350554
• SMILES: C12(C(=O)Nc3c1cccc3)C(c1cc(OC)ccc1)NCC2.Cl
• Canonical SMILES: COc1cccc(c1)C1NCCC21C(=O)Nc1c2cccc1.Cl
• InChI: InChI=1S/C18H18N2O2.ClH/c1-22-13-6-4-5-12(11-13)16-18(9-10-19-16)14-7-2-3-8-15(14)20-17(18)21;/h2-8,11,16,19H,9-10H2,1H3,(H,20,21);1H
• InChIKey: SSJLJYWJNRGSMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280448
• PubChem CID: 52994315

CALCULATED PROPERTIES

• Acid pKa: 13.148861
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.83517236
• LogD (pH = 7.4): 0.04085589
• Log P: 2.3690143
• Molar Refractivity: 85.8816 cm^3
• Polarizability: 32.907097 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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