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

• ChemBase编号: 192814
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(ccc(c1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C20H20N2O2/c1-11-7-8-12(2)14(9-11)18-19-15(10-17(22-18)20(23)24)13-5-3-4-6-16(13)21-19/h3-9,17-18,21-22H,10H2,1-2H3,(H,23,24)
• InChIKey: GINHWNMIJHCFEI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248724
• PubChem CID: 3591673

理论计算性质

• Acid pKa: 2.0992217
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6311488
• LogD (pH = 7.4): 1.6019999
• Log P: 1.6311035
• 摩尔折射率: 93.7747 cm^3
• 极化性: 37.34813 Å^3
• 极化表面积: 65.12 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: 2 Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds