methyl 4-{2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2'-yl}benzoate hydrochloride

• ChemBase ID: 224866
• Molecular Formular: C19H19ClN2O3
• Molecular Mass: 358.81876
• Monoisotopic Mass: 358.10842016
• SMILES: C12(C(=O)Nc3c1cccc3)C(NCC2)c1ccc(C(=O)OC)cc1.Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)C1NCCC21C(=O)Nc1c2cccc1.Cl
• InChI: InChI=1S/C19H18N2O3.ClH/c1-24-17(22)13-8-6-12(7-9-13)16-19(10-11-20-16)14-4-2-3-5-15(14)21-18(19)23;/h2-9,16,20H,10-11H2,1H3,(H,21,23);1H
• InChIKey: SJFPYWVEMLVUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2'-yl}benzoate hydrochloride
• IUPAC Traditional name: methyl 4-{2-oxo-1H-spiro[indole-3,3'-pyrrolidine]-2'-yl}benzoate hydrochloride

Database IDs

• PubChem SID: 164280776
• PubChem CID: 52994412

CALCULATED PROPERTIES

• Acid pKa: 13.148785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6633229
• LogD (pH = 7.4): 0.30277392
• Log P: 2.5301626
• Molar Refractivity: 91.4437 cm^3
• Polarizability: 34.805363 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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