1-[5-hydroxy-2-methyl-1-(4-methylphenyl)-1H-indol-3-yl]ethan-1-one

• ChemBase编号: 311134
• 分子式: C18H17NO2
• 平均质量: 279.33308
• 单一同位素质量: 279.12592879
• SMILES: n1(c(c(c2c1ccc(c2)O)C(=O)C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(C)c(c2c1ccc(c2)O)C(=O)C
• InChI: InChI=1S/C18H17NO2/c1-11-4-6-14(7-5-11)19-12(2)18(13(3)20)16-10-15(21)8-9-17(16)19/h4-10,21H,1-3H3
• InChIKey: MGSCBXRDTPZALS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-hydroxy-2-methyl-1-(4-methylphenyl)-1H-indol-3-yl]ethan-1-one
• IUPAC传统名: 1-[5-hydroxy-2-methyl-1-(4-methylphenyl)indol-3-yl]ethanone
• 别名: 1-[5-hydroxy-2-methyl-1-(4-methylphenyl)-1H-indol-3-yl]ethanone

登记号

• CAS号: 5165-56-0
• MDL号: MFCD00490442

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9205997
• LogD (pH = 7.4): 3.9122531
• Log P: 3.9207072
• 摩尔折射率: 94.7127 cm^3
• 极化性: 33.74711 Å^3
• 极化表面积: 42.23 Å^2