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

• ChemBase编号: 159234
• 分子式: C12H15NO2
• 平均质量: 205.253
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-(5-methoxy-2-methyl-2,3-dihydroindol-1-yl)ethanone
• 别名: 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

登记号

• PubChem SID: 162253369
• PubChem CID: 59441806

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3738145
• LogD (pH = 7.4): 1.3738145
• Log P: 1.3738145
• 摩尔折射率: 58.2285 cm^3
• 极化性: 22.514618 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethyl Formamide; Ethyl Acetate; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - A173680

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