2'-(4-methoxyphenyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one

• ChemBase ID: 223792
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: C12(C(=O)Nc3c1cccc3)C(NCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1NCCC21C(=O)Nc1c2cccc1
• InChI: InChI=1S/C18H18N2O2/c1-22-13-8-6-12(7-9-13)16-18(10-11-19-16)14-4-2-3-5-15(14)20-17(18)21/h2-9,16,19H,10-11H2,1H3,(H,20,21)
• InChIKey: NGFAHQNBKATQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279702
• PubChem CID: 49652492

CALCULATED PROPERTIES

• Acid pKa: 13.148911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8399827
• LogD (pH = 7.4): -0.012454461
• Log P: 2.3690143
• Molar Refractivity: 85.8816 cm^3
• Polarizability: 32.907063 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds