1-[2-(4-fluorophenoxy)ethyl]-1H-indole-3-carbaldehyde

• ChemBase编号: 311509
• 分子式: C17H14FNO2
• 平均质量: 283.2969632
• 单一同位素质量: 283.10085691
• SMILES: c1(cn(c2c1cccc2)CCOc1ccc(F)cc1)C=O
• Canonical SMILES: O=Cc1cn(c2c1cccc2)CCOc1ccc(cc1)F
• InChI: InChI=1S/C17H14FNO2/c18-14-5-7-15(8-6-14)21-10-9-19-11-13(12-20)16-3-1-2-4-17(16)19/h1-8,11-12H,9-10H2
• InChIKey: LZDGENIAAFJSHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenoxy)ethyl]-1H-indole-3-carbaldehyde
• IUPAC传统名: 1-[2-(4-fluorophenoxy)ethyl]indole-3-carbaldehyde
• 别名: 1-[2-(4-fluorophenoxy)ethyl]-1H-indole-3-carbaldehyde

登记号

• CAS号: 340318-78-7
• MDL号: MFCD02197471

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7949378
• LogD (pH = 7.4): 3.7949378
• Log P: 3.7949378
• 摩尔折射率: 79.3938 cm^3
• 极化性: 30.952526 Å^3
• 极化表面积: 31.23 Å^2