1-benzyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 228966
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: N1(C(=O)C(=O)c2c1cccc2)Cc1ccccc1
• Canonical SMILES: O=C1C(=O)c2c(N1Cc1ccccc1)cccc2
• InChI: InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
• InChIKey: SIISFRLGYDVIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-benzylindole-2,3-dione
• Synonyms: 1-Benzyl-1H-indole-2,3-dione

Database IDs

• CAS Number: 1217-89-6
• MDL Number: MFCD00187663
• PubChem SID: 164284876
• PubChem CID: 264734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5400827
• LogD (pH = 7.4): 2.5400827
• Log P: 2.5400827
• Molar Refractivity: 68.2035 cm^3
• Polarizability: 25.95628 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 2.332

Product Information

• Purity: 95%