2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

• ChemBase编号: 306729
• 分子式: C12H13NO3
• 平均质量: 219.23652
• 单一同位素质量: 219.08954328
• SMILES: C1(=O)Nc2c(C1CC(=O)O)c(cc(c2)C)C
• Canonical SMILES: OC(=O)CC1C(=O)Nc2c1c(C)cc(c2)C
• InChI: InChI=1S/C12H13NO3/c1-6-3-7(2)11-8(5-10(14)15)12(16)13-9(11)4-6/h3-4,8H,5H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: HKNNXDHSHRLGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
• IUPAC传统名: (4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetic acid
• 别名: (4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

登记号

• CAS号: 915922-61-1
• MDL号: MFCD08059750

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5379618
• LogD (pH = 7.4): -1.1996626
• Log P: 1.7662061
• 摩尔折射率: 60.5082 cm^3
• 极化性: 22.227934 Å^3
• 极化表面积: 66.4 Å^2