1-[2-(3,5-dimethylphenoxy)ethyl]-1H-indole-3-carbaldehyde

• ChemBase编号: 311534
• 分子式: C19H19NO2
• 平均质量: 293.35966
• 单一同位素质量: 293.14157885
• SMILES: c1(cn(c2c1cccc2)CCOc1cc(cc(c1)C)C)C=O
• Canonical SMILES: O=Cc1cn(c2c1cccc2)CCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H19NO2/c1-14-9-15(2)11-17(10-14)22-8-7-20-12-16(13-21)18-5-3-4-6-19(18)20/h3-6,9-13H,7-8H2,1-2H3
• InChIKey: LEZHJNVNHSKUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethylphenoxy)ethyl]-1H-indole-3-carbaldehyde
• IUPAC传统名: 1-[2-(3,5-dimethylphenoxy)ethyl]indole-3-carbaldehyde
• 别名: 1-[2-(3,5-dimethylphenoxy)ethyl]-1H-indole-3-carbaldehyde

登记号

• CAS号: 884497-57-8
• MDL号: MFCD05863697

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6790786
• LogD (pH = 7.4): 4.6790786
• Log P: 4.6790786
• 摩尔折射率: 89.2598 cm^3
• 极化性: 34.883484 Å^3
• 极化表面积: 31.23 Å^2