5-acetyl-1-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 258735
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: N1(C(=O)Cc2c1ccc(c2)C(=O)C)C
• Canonical SMILES: O=C1Cc2c(N1C)ccc(c2)C(=O)C
• InChI: InChI=1S/C11H11NO2/c1-7(13)8-3-4-10-9(5-8)6-11(14)12(10)2/h3-5H,6H2,1-2H3
• InChIKey: AHQIHGKKAIQSII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-1-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-acetyl-1-methyl-3H-indol-2-one
• Synonyms: 5-acetyl-1-methyl-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD10689513
• PubChem SID: 164314645
• PubChem CID: 33788970

CALCULATED PROPERTIES

• Acid pKa: 12.993211
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.49376377
• LogD (pH = 7.4): 0.49376267
• Log P: 0.49376377
• Molar Refractivity: 53.1036 cm^3
• Polarizability: 20.051874 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.697

Product Information

• Purity: 95%