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

• ChemBase编号: 188178
• 分子式: C20H19BrN2O4
• 平均质量: 431.27986
• 单一同位素质量: 430.0528191
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(c(c1)OC)OC)Br)C(=O)O
• Canonical SMILES: COc1cc(cc(c1OC)Br)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H19BrN2O4/c1-26-16-8-10(7-13(21)19(16)27-2)17-18-12(9-15(23-17)20(24)25)11-5-3-4-6-14(11)22-18/h3-8,15,17,22-23H,9H2,1-2H3,(H,24,25)
• InChIKey: PNZVVNMGDOMIBA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244088
• PubChem CID: 4203831

理论计算性质

• Acid pKa: 0.8597788
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0471668
• LogD (pH = 7.4): 0.9717651
• Log P: 1.047951
• 摩尔折射率: 104.2415 cm^3
• 极化性: 41.56285 Å^3
• 极化表面积: 83.58 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

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds