1-[2-(2-methylphenoxy)ethyl]-1H-indole-3-carbaldehyde

• ChemBase编号: 311511
• 分子式: C18H17NO2
• 平均质量: 279.33308
• 单一同位素质量: 279.12592879
• SMILES: c1(cn(c2c1cccc2)CCOc1c(C)cccc1)C=O
• Canonical SMILES: O=Cc1cn(c2c1cccc2)CCOc1ccccc1C
• InChI: InChI=1S/C18H17NO2/c1-14-6-2-5-9-18(14)21-11-10-19-12-15(13-20)16-7-3-4-8-17(16)19/h2-9,12-13H,10-11H2,1H3
• InChIKey: VLODCKSYZHDUEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methylphenoxy)ethyl]-1H-indole-3-carbaldehyde
• IUPAC传统名: 1-[2-(2-methylphenoxy)ethyl]indole-3-carbaldehyde
• 别名: 1-[2-(2-methylphenoxy)ethyl]-1H-indole-3-carbaldehyde

登记号

• CAS号: 299935-67-4
• MDL号: MFCD02197469

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.165657
• LogD (pH = 7.4): 4.165657
• Log P: 4.165657
• 摩尔折射率: 84.2186 cm^3
• 极化性: 33.11808 Å^3
• 极化表面积: 31.23 Å^2