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

• ChemBase编号: 310658
• 分子式: C17H15NO2
• 平均质量: 265.3065
• 单一同位素质量: 265.11027873
• SMILES: n1(c(c(c2c1ccc(c2)O)C(=O)C)C)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)C)c(n2c1ccccc1)C
• InChI: InChI=1S/C17H15NO2/c1-11-17(12(2)19)15-10-14(20)8-9-16(15)18(11)13-6-4-3-5-7-13/h3-10,20H,1-2H3
• InChIKey: IXJWGFZUYLKRRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-hydroxy-2-methyl-1-phenyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-hydroxy-2-methyl-1-phenylindol-3-yl)ethanone
• 别名: 1-(5-hydroxy-2-methyl-1-phenyl-1H-indol-3-yl)ethanone

登记号

• CAS号: 5102-18-1
• MDL号: MFCD00561131

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4071784
• LogD (pH = 7.4): 3.3988316
• Log P: 3.407286
• 摩尔折射率: 89.6715 cm^3
• 极化性: 31.983349 Å^3
• 极化表面积: 42.23 Å^2