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

• ChemBase编号: 188379
• 分子式: C19H17BrN2O4
• 平均质量: 417.25328
• 单一同位素质量: 416.03716903
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(c(c1)OC)O)Br)C(=O)O
• Canonical SMILES: COc1cc(cc(c1O)Br)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H17BrN2O4/c1-26-15-7-9(6-12(20)18(15)23)16-17-11(8-14(22-16)19(24)25)10-4-2-3-5-13(10)21-17/h2-7,14,16,21-23H,8H2,1H3,(H,24,25)
• InChIKey: OQHIGQNYZKAIPR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244289
• PubChem CID: 3575290

理论计算性质

• Acid pKa: 0.9200037
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.90114325
• LogD (pH = 7.4): 0.7978987
• Log P: 0.90225124
• 摩尔折射率: 99.7592 cm^3
• 极化性: 39.664787 Å^3
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds