2-methyl-4-oxo-6-phenyl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid

• ChemBase编号: 124115
• 分子式: C16H15NO3
• 平均质量: 269.2952
• 单一同位素质量: 269.10519335
• SMILES: c1(c2c([nH]c1C)CC(CC2=O)c1ccccc1)C(=O)O
• Canonical SMILES: O=C1CC(Cc2c1c(C(=O)O)c([nH]2)C)c1ccccc1
• InChI: InChI=1S/C16H15NO3/c1-9-14(16(19)20)15-12(17-9)7-11(8-13(15)18)10-5-3-2-4-6-10/h2-6,11,17H,7-8H2,1H3,(H,19,20)
• InChIKey: TUKUBGKCIWLEPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-oxo-6-phenyl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid
• IUPAC传统名: 2-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-3-carboxylic acid
• 别名: 2-methyl-4-oxo-6-phenyl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid

登记号

• PubChem SID: 162218468
• PubChem CID: 43841313

理论计算性质

• Acid pKa: 4.3066344
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1847337
• LogD (pH = 7.4): -0.55507797
• Log P: 2.4030697
• 摩尔折射率: 76.1665 cm^3
• 极化性: 28.34699 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true