2-hydroxy-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 263686
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1(C(Cc2c1cccc2)C)C(=O)CO
• Canonical SMILES: OCC(=O)N1C(C)Cc2c1cccc2
• InChI: InChI=1S/C11H13NO2/c1-8-6-9-4-2-3-5-10(9)12(8)11(14)7-13/h2-5,8,13H,6-7H2,1H3
• InChIKey: IBFATXRODHAWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 2-hydroxy-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
• Synonyms: 2-hydroxy-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD08442872
• PubChem SID: 164319596
• PubChem CID: 16769662

CALCULATED PROPERTIES

• Acid pKa: 13.528998
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71423775
• LogD (pH = 7.4): 0.7142374
• Log P: 0.71423775
• Molar Refractivity: 53.4675 cm^3
• Polarizability: 20.61936 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.557

Product Information

• Purity: 95%