1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 159234
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c1(ccc2c(c1)CC(N2C(=O)C)C)OC
• Canonical SMILES: COc1ccc2c(c1)CC(N2C(=O)C)C
• InChI: InChI=1S/C12H15NO2/c1-8-6-10-7-11(15-3)4-5-12(10)13(8)9(2)14/h4-5,7-8H,6H2,1-3H3
• InChIKey: CYAHKARXHBDLHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-methoxy-2-methyl-2,3-dihydroindol-1-yl)ethanone
• Synonyms: 1-(2,3-Dihydro-5-methoxy-2-methyl-1H-indol-1-yl)-ethanone; 1-Acetyl-2,3-dihydro-2-methyl-1H-indol-5-ol Methyl Ether

Database IDs

• PubChem SID: 162253369
• PubChem CID: 59441806

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3738145
• LogD (pH = 7.4): 1.3738145
• Log P: 1.3738145
• Molar Refractivity: 58.2285 cm^3
• Polarizability: 22.514618 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Formamide; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - A173680

Used in the preparation of pyrrolopyrimidine derivatives for use as IGF-1R inhibitors.