5-phenyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 258190
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: c12C(=O)C(=O)Nc1ccc(c2)c1ccccc1
• Canonical SMILES: O=C1Nc2c(C1=O)cc(cc2)c1ccccc1
• InChI: InChI=1S/C14H9NO2/c16-13-11-8-10(9-4-2-1-3-5-9)6-7-12(11)15-14(13)17/h1-8H,(H,15,16,17)
• InChIKey: SCYQIRIBDBKXGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-phenyl-1H-indole-2,3-dione
• Synonyms: 5-phenyl-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD06802815
• PubChem SID: 164314100
• PubChem CID: 14810157

CALCULATED PROPERTIES

• Acid pKa: 8.915313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2486103
• LogD (pH = 7.4): 3.2363696
• Log P: 3.2487688
• Molar Refractivity: 65.6112 cm^3
• Polarizability: 25.48769 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 2.716

Product Information

• Purity: 95%