methyl 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate

• ChemBase编号: 173922
• 分子式: C13H15NO3
• 平均质量: 233.2631
• 单一同位素质量: 233.10519335
• SMILES: c1cc(cc2c1[nH]c(c2CC(=O)OC)C)OC
• Canonical SMILES: COC(=O)Cc1c(C)[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C13H15NO3/c1-8-10(7-13(15)17-3)11-6-9(16-2)4-5-12(11)14-8/h4-6,14H,7H2,1-3H3
• InChIKey: JYUNCKSXPPDNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate
• IUPAC传统名: methyl 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate
• 别名: 5-Methoxy-2-methyl-1H-indole-3-acetic Acid Methyl Mster; Methyl 5-Methoxy-2-methylindole-3-acetate

登记号

• CAS号: 7588-36-5
• PubChem SID: 164229832
• PubChem CID: 82067

理论计算性质

• Acid pKa: 15.574206
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8975402
• LogD (pH = 7.4): 1.8975402
• Log P: 1.8975402
• 摩尔折射率: 64.8341 cm^3
• 极化性: 26.093592 Å^3
• 极化表面积: 51.32 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: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Brown Solid

详细说明

Toronto Research Chemicals - M320480

Intermediate in the preparation of Indomethacin

参考文献

• Kalgutkar, A.S., et al.: Bioorg. Med. Chem., 13, 6810 (2005)