1-[(4-methylphenyl)methyl]-1H-indole-3-carbaldehyde

• ChemBase编号: 311531
• 分子式: C17H15NO
• 平均质量: 249.3071
• 单一同位素质量: 249.11536411
• SMILES: n1(cc(c2c1cccc2)C=O)Cc1ccc(cc1)C
• Canonical SMILES: O=Cc1cn(c2c1cccc2)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H15NO/c1-13-6-8-14(9-7-13)10-18-11-15(12-19)16-4-2-3-5-17(16)18/h2-9,11-12H,10H2,1H3
• InChIKey: RDJOPYUWTRUVCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-1H-indole-3-carbaldehyde
• IUPAC传统名: 1-[(4-methylphenyl)methyl]indole-3-carbaldehyde
• 别名: 1-(4-methylbenzyl)-1H-indole-3-carbaldehyde

登记号

• CAS号: 151409-79-9
• MDL号: MFCD02617078

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.246081
• LogD (pH = 7.4): 4.246081
• Log P: 4.246081
• 摩尔折射率: 78.279 cm^3
• 极化性: 30.645168 Å^3
• 极化表面积: 22.0 Å^2