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

• ChemBase编号: 159235
• 分子式: C11H13NO2
• 平均质量: 191.22642
• 单一同位素质量: 191.09462866
• SMILES: c1(ccc2c(c1)CC(N2C(=O)C)C)O
• Canonical SMILES: Oc1ccc2c(c1)CC(N2C(=O)C)C
• InChI: InChI=1S/C11H13NO2/c1-7-5-9-6-10(14)3-4-11(9)12(7)8(2)13/h3-4,6-7,14H,5H2,1-2H3
• InChIKey: KIGIIYSBSKZYCT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 186792-92-7
• PubChem SID: 162253370
• PubChem CID: 71312866

理论计算性质

• Acid pKa: 9.345782
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2278589
• LogD (pH = 7.4): 1.2230569
• Log P: 1.2279204
• 摩尔折射率: 53.7462 cm^3
• 极化性: 20.603258 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichlormethane; Dimethyl Formamide; Ethyl Acetate; Methanol
• 外观: Pale Brown Solid

详细说明

Toronto Research Chemicals - A173685

An indole derivative.