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

• ChemBase ID: 112930
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N1(C(Cc2c1cccc2)C)C(=O)C
• Canonical SMILES: CC1Cc2c(N1C(=O)C)cccc2
• InChI: InChI=1S/C11H13NO/c1-8-7-10-5-3-4-6-11(10)12(8)9(2)13/h3-6,8H,7H2,1-2H3
• InChIKey: XIKHMUMEEURMLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00456248
• PubChem SID: 162098402
• PubChem CID: 4308221

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5314858
• LogD (pH = 7.4): 1.5314858
• Log P: 1.5314858
• Molar Refractivity: 51.7653 cm^3
• Polarizability: 20.001577 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60 °C

Product Information

• Purity: >97%