2-(1-methyl-1H-indol-3-yl)-4-oxo-4-phenylbutanoic acid

• ChemBase编号: 74567
• 分子式: C19H17NO3
• 平均质量: 307.34318
• 单一同位素质量: 307.12084341
• SMILES: n1(cc(c2c1cccc2)C(CC(=O)c1ccccc1)C(=O)O)C
• Canonical SMILES: O=C(c1ccccc1)CC(c1cn(c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C19H17NO3/c1-20-12-16(14-9-5-6-10-17(14)20)15(19(22)23)11-18(21)13-7-3-2-4-8-13/h2-10,12,15H,11H2,1H3,(H,22,23)
• InChIKey: CFCVZKGESVQTIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-indol-3-yl)-4-oxo-4-phenylbutanoic acid
• IUPAC传统名: 2-(1-methylindol-3-yl)-4-oxo-4-phenylbutanoic acid
• 别名: 2-(1-Methylindol-3-yl)-4-oxo-4-phenylbutanoic acid

登记号

• MDL号: MFCD01567571
• PubChem SID: 162039486
• PubChem CID: 235452

理论计算性质

• Acid pKa: 4.3242826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.153134
• LogD (pH = 7.4): 0.40980288
• Log P: 3.3549843
• 摩尔折射率: 88.0068 cm^3
• 极化性: 34.820427 Å^3
• 极化表面积: 59.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true