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

• ChemBase ID: 259982
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: N1(C(=O)Cc2c1ccc(c2)C(=O)CC)C
• Canonical SMILES: CCC(=O)c1ccc2c(c1)CC(=O)N2C
• InChI: InChI=1S/C12H13NO2/c1-3-11(14)8-4-5-10-9(6-8)7-12(15)13(10)2/h4-6H,3,7H2,1-2H3
• InChIKey: YIUISFOZTAJNTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10694250
• PubChem SID: 164315892
• PubChem CID: 40043836

CALCULATED PROPERTIES

• Acid pKa: 12.989227
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1942996
• LogD (pH = 7.4): 1.1942985
• Log P: 1.1942996
• Molar Refractivity: 57.7305 cm^3
• Polarizability: 21.890821 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.226

Product Information

• Purity: 95%