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

• ChemBase编号: 311619
• 分子式: C17H14N2O3
• 平均质量: 294.30466
• 单一同位素质量: 294.10044232
• SMILES: n1(c(c(c2c1cccc2)C=O)C)Cc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: O=Cc1c(C)n(c2c1cccc2)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H14N2O3/c1-12-16(11-20)15-4-2-3-5-17(15)18(12)10-13-6-8-14(9-7-13)19(21)22/h2-9,11H,10H2,1H3
• InChIKey: GQUPKEBWAGURMU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 591210-36-5
• MDL号: MFCD02629383

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8722048
• LogD (pH = 7.4): 3.8722048
• Log P: 3.8722048
• 摩尔折射率: 84.708 cm^3
• 极化性: 32.403347 Å^3
• 极化表面积: 65.14 Å^2