3-{2-[(2-carboxyphenyl)formamido]ethyl}-5-methyl-1H-indole-2-carboxylic acid

• ChemBase编号: 193667
• 分子式: C20H18N2O5
• 平均质量: 366.36732
• 单一同位素质量: 366.12157169
• SMILES: c1([nH]c2c(c1CCNC(=O)c1c(C(=O)O)cccc1)cc(cc2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(CCNC(=O)c1ccccc1C(=O)O)c([nH]2)C(=O)O
• InChI: InChI=1S/C20H18N2O5/c1-11-6-7-16-15(10-11)12(17(22-16)20(26)27)8-9-21-18(23)13-4-2-3-5-14(13)19(24)25/h2-7,10,22H,8-9H2,1H3,(H,21,23)(H,24,25)(H,26,27)
• InChIKey: LGQCERPONWOMND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-carboxyphenyl)formamido]ethyl}-5-methyl-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-{2-[(2-carboxyphenyl)formamido]ethyl}-5-methyl-1H-indole-2-carboxylic acid

登记号

• PubChem SID: 164249577
• PubChem CID: 1414385

理论计算性质

• Acid pKa: 3.3192482
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.83966476
• LogD (pH = 7.4): -3.7613053
• Log P: 2.9080467
• 摩尔折射率: 99.9183 cm^3
• 极化性: 38.07544 Å^3
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers (7:1)
• 分类: Derivatives & analogs of Natural Compounds