2-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase ID: 228962
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: c12c(n(c(c1)C)c1ccc(cc1)C)CCCC2=O
• Canonical SMILES: Cc1ccc(cc1)n1c(C)cc2c1CCCC2=O
• InChI: InChI=1S/C16H17NO/c1-11-6-8-13(9-7-11)17-12(2)10-14-15(17)4-3-5-16(14)18/h6-10H,3-5H2,1-2H3
• InChIKey: RWILEQZAPCYZJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC Traditional name: 2-methyl-1-(4-methylphenyl)-6,7-dihydro-5H-indol-4-one
• Synonyms: 2-Methyl-1-p-tolyl-1,5,6,7-tetrahydro-indol-4-one

Database IDs

• MDL Number: MFCD02704347
• PubChem SID: 164284872
• PubChem CID: 2998089

CALCULATED PROPERTIES

• Acid pKa: 16.347052
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.563
• LogD (pH = 7.4): 2.563
• Log P: 2.563
• Molar Refractivity: 84.3015 cm^3
• Polarizability: 28.562893 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%