2-(1-cyclohexanecarbonyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid

• ChemBase编号: 155761
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: Cc1c(c2cc(ccc2n1C(=O)C1CCCCC1)OC)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)C1CCCCC1)C
• InChI: InChI=1S/C19H23NO4/c1-12-15(11-18(21)22)16-10-14(24-2)8-9-17(16)20(12)19(23)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,21,22)
• InChIKey: AWPBTRHQEYHZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexanecarbonyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
• IUPAC传统名: (1-cyclohexanecarbonyl-5-methoxy-2-methylindol-3-yl)acetic acid
• 别名: 1-Benzoyl-5-methoxy-2-methylindole-3-acetic acid

登记号

• MDL号: MFCD03452837
• PubChem SID: 24278255; 162249899
• PubChem CID: 11695602

理论计算性质

• Acid pKa: 4.2099047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8756409
• LogD (pH = 7.4): 0.15826437
• Log P: 3.1849575
• 摩尔折射率: 90.5375 cm^3
• 极化性: 36.215645 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: DMSO: soluble38 mg/mL; H2O: slightly soluble <0.17 mg/mL
• 外观: white solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... ABCC1(4363)

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C19H17NO4

详细说明

Sigma Aldrich - B1183

Biochem/physiol Actions
Putative inhibitor of multidrug resistance-associated protein 1 (MRP1).
Other Notes
N-benzoyl analog of indomethacin.