1-[(4-methylphenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 40039
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: N1(C(=O)C(=O)c2c1cccc2)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1c2ccccc2C(=O)C1=O
• InChI: InChI=1S/C16H13NO2/c1-11-6-8-12(9-7-11)10-17-14-5-3-2-4-13(14)15(18)16(17)19/h2-9H,10H2,1H3
• InChIKey: UOSUSTXEXDHJEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]indole-2,3-dione
• Synonyms: 1-(4-Methylbenzyl)-1H-indole-2,3-dione

Database IDs

• CAS Number: 79183-26-9
• MDL Number: MFCD00141570
• PubChem SID: 162044802
• PubChem CID: 1568419

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0535042
• LogD (pH = 7.4): 3.0535042
• Log P: 3.0535042
• Molar Refractivity: 73.2447 cm^3
• Polarizability: 27.721243 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146 °C; 144-146°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%