2-(1-methyl-1H-indol-3-yl)butanedioic acid

• ChemBase编号: 122494
• 分子式: C13H13NO4
• 平均质量: 247.24662
• 单一同位素质量: 247.0844579
• SMILES: c1(cn(c2c1cccc2)C)C(C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CC(c1cn(c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C13H13NO4/c1-14-7-10(8-4-2-3-5-11(8)14)9(13(17)18)6-12(15)16/h2-5,7,9H,6H2,1H3,(H,15,16)(H,17,18)
• InChIKey: ZJEBCRUNWSUUJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-indol-3-yl)butanedioic acid
• IUPAC传统名: 2-(1-methylindol-3-yl)butanedioic acid
• 别名: 2-(1-methyl-1H-indol-3-yl)succinic acid

登记号

• PubChem SID: 162216847
• PubChem CID: 2946636

理论计算性质

• Acid pKa: 4.2842026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20940597
• LogD (pH = 7.4): -2.9321477
• Log P: 1.6007453
• 摩尔折射率: 64.1897 cm^3
• 极化性: 25.683743 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds