3-hydroxy-3-phenyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 111013
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: OC1(C(=O)Nc2ccccc12)c1ccccc1
• Canonical SMILES: O=C1Nc2c(C1(O)c1ccccc1)cccc2
• InChI: InChI=1S/C14H11NO2/c16-13-14(17,10-6-2-1-3-7-10)11-8-4-5-9-12(11)15-13/h1-9,17H,(H,15,16)
• InChIKey: CYPJCGXWLXXEHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-phenyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-hydroxy-3-phenyl-2,3-dihydro-1H-indol-2-one
• Synonyms: 3-HYDROXY-3-PHENYLOXINDOLE

Database IDs

• CAS Number: 1848-24-4
• PubChem SID: 162097000
• PubChem CID: 15806

CALCULATED PROPERTIES

• Acid pKa: 11.162625
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0186021
• LogD (pH = 7.4): 2.018529
• Log P: 2.018603
• Molar Refractivity: 65.7014 cm^3
• Polarizability: 24.675215 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05217399

MP Biomedicals Rare Chemical collection