ethyl 6-formamido-5-methoxy-1H-indole-2-carboxylate

• ChemBase编号: 168582
• 分子式: C13H14N2O4
• 平均质量: 262.26126
• 单一同位素质量: 262.09535694
• SMILES: c1c(c(cc2c1[nH]c(c2)C(=O)OCC)OC)NC=O
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1)cc(c(c2)NC=O)OC
• InChI: InChI=1S/C13H14N2O4/c1-3-19-13(17)11-4-8-5-12(18-2)10(14-7-16)6-9(8)15-11/h4-7,15H,3H2,1-2H3,(H,14,16)
• InChIKey: BXQGUJOZARLMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-formamido-5-methoxy-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 6-formamido-5-methoxy-1H-indole-2-carboxylate
• 别名: 6-(Formylamino)-5-methoxy-1H-indole-2-carboxylic Acid Ethyl Ester; Ethyl 6-Formylamino-5-methoxyindole-2-carboxylate

登记号

• CAS号: 119825-27-3
• PubChem SID: 162262714
• PubChem CID: 10890670

理论计算性质

• Acid pKa: 11.436878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3836339
• LogD (pH = 7.4): 1.3835992
• Log P: 1.3836342
• 摩尔折射率: 70.6316 cm^3
• 极化性: 27.36731 Å^3
• 极化表面积: 80.42 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: Ethanol; Methanol
• 外观: Off-White Solid