2-{1-[4-chloro(2H4)benzoyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid

• ChemBase编号: 171626
• 分子式: C19H16ClNO4
• 平均质量: 357.78764
• 单一同位素质量: 357.07678568
• SMILES: c1cc(cc2c1n(c(c2CC(=O)O)C)C(=O)c1ccc(cc1)Cl)OC
• Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
• InChIKey: CGIGDMFJXJATDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-chloro(^2H₄)benzoyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid
• IUPAC传统名: {1-[4-chloro(^2H₄)benzoyl]-5-methoxy-2-methylindol-3-yl}acetic acid
• 别名: 1-(4-Chlorobenzoyl-d4)-5-methoxy-2-methyl-1H-indole-3-acetic Acid; Indometacin-d4; Bonidon-d4; Catlep-d4; Indomethine-d4; Inacid-d4; Indomod-d4; Indomethacin-d4

登记号

• PubChem SID: 164227536
• PubChem CID: 45039565

理论计算性质

• Acid pKa: 3.802744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8301284
• LogD (pH = 7.4): 0.2685538
• Log P: 3.5296743
• 摩尔折射率: 94.8106 cm^3
• 极化性: 37.349003 Å^3
• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Ethanol; Ether
• 外观: White to Off-White Solid
• 熔点: 151-153°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - I641002

Nonsteroidal anti-inflammatory agent (NSAID).

参考文献

• Salari, H., et al.: Prostagland. Leukotrienes Med., 13, 53 (1984)
• Lehmann, J.M., et al.: J. Biol. Chem., 272, 3406 (1997)