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

• ChemBase ID: 224753
• Molecular Formular: C18H17ClN2O3
• Molecular Mass: 344.79218
• Monoisotopic Mass: 344.09277009
• SMILES: C12(C(=O)Nc3c1cccc3)C(c1cc3c(OCO3)cc1)NCC2.Cl
• Canonical SMILES: O=C1Nc2c(C31CCNC3c1ccc3c(c1)OCO3)cccc2.Cl
• InChI: InChI=1S/C18H16N2O3.ClH/c21-17-18(12-3-1-2-4-13(12)20-17)7-8-19-16(18)11-5-6-14-15(9-11)23-10-22-14;/h1-6,9,16,19H,7-8,10H2,(H,20,21);1H
• InChIKey: GIOPBUAFNBOEGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280663
• PubChem CID: 52994374

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0450982
• LogD (pH = 7.4): -0.09066414
• Log P: 2.149919
• Molar Refractivity: 85.1853 cm^3
• Polarizability: 32.85217 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.148793

PROPERTIES

Product Information

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