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

• ChemBase编号: 188137
• 分子式: C18H14Br2N2O3
• 平均质量: 466.12336
• 单一同位素质量: 463.93711632
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(c(cc(c1)Br)Br)O)C(=O)O
• Canonical SMILES: Brc1cc(Br)c(c(c1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O)O
• InChI: InChI=1S/C18H14Br2N2O3/c19-8-5-11(17(23)12(20)6-8)16-15-10(7-14(22-16)18(24)25)9-3-1-2-4-13(9)21-15/h1-6,14,16,21-23H,7H2,(H,24,25)
• InChIKey: IMRBQGSREDBCOA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244047
• PubChem CID: 3632654

理论计算性质

• Acid pKa: 0.49049595
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.7785189
• LogD (pH = 7.4): 0.82794887
• Log P: 1.8258424
• 摩尔折射率: 100.9188 cm^3
• 极化性: 40.011543 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

• 简要说明: Diastereomers (5:1)
• 分类: Derivatives & analogs of Natural Compounds