1-(3-bromo-2-hydroxy-5-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 188258
• 分子式: C19H17BrN2O3
• 平均质量: 401.25388
• 单一同位素质量: 400.04225441
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(c(cc(c1)C)Br)O)C(=O)O
• Canonical SMILES: Cc1cc(Br)c(c(c1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O)O
• InChI: InChI=1S/C19H17BrN2O3/c1-9-6-12(18(23)13(20)7-9)17-16-11(8-15(22-17)19(24)25)10-4-2-3-5-14(10)21-16/h2-7,15,17,21-23H,8H2,1H3,(H,24,25)
• InChIKey: NXDQHZDLIIEYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-bromo-2-hydroxy-5-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: 1-(3-bromo-2-hydroxy-5-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

登记号

• PubChem SID: 164244168
• PubChem CID: 3499606

理论计算性质

• Acid pKa: 1.1002793
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.564167
• LogD (pH = 7.4): 1.1761731
• Log P: 1.5715076
• 摩尔折射率: 98.3372 cm^3
• 极化性: 38.87322 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 2
• 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