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

• ChemBase编号: 171630
• 分子式: C20H18ClNO4
• 平均质量: 371.81422
• 单一同位素质量: 371.09243574
• SMILES: c1cc(cc2c1n(c(c2CC(=O)OC)C)C(=O)c1ccc(cc1)Cl)OC
• Canonical SMILES: COC(=O)Cc1c2cc(OC)ccc2n(c1C)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H18ClNO4/c1-12-16(11-19(23)26-3)17-10-15(25-2)8-9-18(17)22(12)20(24)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3
• InChIKey: OKHORWCUMZIORR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[4-chloro(^2H₄)benzoyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetate
• IUPAC传统名: methyl 2-{1-[4-chloro(^2H₄)benzoyl]-5-methoxy-2-methylindol-3-yl}acetate
• 别名: 1-(4-(Chlorobenzoyl-d4))-5-methoxy-2-methyl-1H-indole-3-acetic Acid Methyl Ester; Methyl N-(p-Chlorobenzoyl-d4)-2-methyl-5-methoxy-3-indolylacetate; L 588983-d4; Indomethacin-d4 Methyl Ester

登记号

• PubChem SID: 164227540
• PubChem CID: 46781960

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6755683
• LogD (pH = 7.4): 3.6755683
• Log P: 3.6755683
• 摩尔折射率: 99.5797 cm^3
• 极化性: 39.440086 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Green Solid

详细说明

Toronto Research Chemicals - I641027

Labelled selective COX-2 inhibitor

参考文献

• Kulmacz, R.J., et al.: J. Biol. Chem., 264, 14136 (1989)
• Kalgutkar, A.S., et al.: J. Med. Chem., 43, 2860 (1989)
• Hata, A.N., et al.: Mol. Pharmacol., 67, 640 (1989)
• Tuccinardi, T., et al.: J. Med. Chem., 49, 984 (1989)