2'-[4-(propan-2-yl)phenyl]-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one

• ChemBase ID: 223558
• Molecular Formular: C20H22N2O
• Molecular Mass: 306.40148
• Monoisotopic Mass: 306.17321333
• SMILES: C12(C(=O)Nc3c1cccc3)C(NCC2)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C1Nc2c(C31CCNC3c1ccc(cc1)C(C)C)cccc2
• InChI: InChI=1S/C20H22N2O/c1-13(2)14-7-9-15(10-8-14)18-20(11-12-21-18)16-5-3-4-6-17(16)22-19(20)23/h3-10,13,18,21H,11-12H2,1-2H3,(H,22,23)
• InChIKey: DWFMRWCKZQXXCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279468
• PubChem CID: 49652317

CALCULATED PROPERTIES

• Acid pKa: 13.149019
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5556594
• LogD (pH = 7.4): 1.2993774
• Log P: 3.7716947
• Molar Refractivity: 93.6092 cm^3
• Polarizability: 35.860237 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds