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

• ChemBase ID: 223454
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: C12(C(=O)Nc3c1cccc3)C(NCC2)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C1NCCC21C(=O)Nc1c2cccc1
• InChI: InChI=1S/C17H16N2O2/c20-12-7-5-11(6-8-12)15-17(9-10-18-15)13-3-1-2-4-14(13)19-16(17)21/h1-8,15,18,20H,9-10H2,(H,19,21)
• InChIKey: PNKXNKRIMHWKPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279364
• PubChem CID: 49652239

CALCULATED PROPERTIES

• Acid pKa: 9.289458
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9810014
• LogD (pH = 7.4): -0.10761756
• Log P: 1.4174647
• Molar Refractivity: 81.3993 cm^3
• Polarizability: 30.991438 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds