ethyl 3-(hydroxymethyl)-5-methoxy-1H-indole-2-carboxylate

• ChemBase编号: 119976
• 分子式: C13H15NO4
• 平均质量: 249.2625
• 单一同位素质量: 249.10010797
• SMILES: c1(c(c2c([nH]1)ccc(c2)OC)CO)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1CO)cc(cc2)OC
• InChI: InChI=1S/C13H15NO4/c1-3-18-13(16)12-10(7-15)9-6-8(17-2)4-5-11(9)14-12/h4-6,14-15H,3,7H2,1-2H3
• InChIKey: MDMRFHSCSTWUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(hydroxymethyl)-5-methoxy-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 3-(hydroxymethyl)-5-methoxy-1H-indole-2-carboxylate
• 别名: ethyl 3-(hydroxymethyl)-5-methoxy-1H-indole-2-carboxylate

登记号

• PubChem SID: 162108245
• PubChem CID: 16460032

理论计算性质

• Acid pKa: 11.034467
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4272717
• LogD (pH = 7.4): 1.4271845
• Log P: 1.4272728
• 摩尔折射率: 67.075 cm^3
• 极化性: 26.775333 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true