1-(9-methyl-9H-carbazol-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid

• ChemBase编号: 188227
• 分子式: C27H25N3O4
• 平均质量: 455.5051
• 单一同位素质量: 455.1845063
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc2c(n(c3c2cccc3)C)cc1)C(=O)O.C(=O)(O)C
• Canonical SMILES: OC(=O)C1NC(c2ccc3c(c2)c2ccccc2n3C)c2c(C1)c1ccccc1[nH]2.CC(=O)O
• InChI: InChI=1S/C25H21N3O2.C2H4O2/c1-28-21-9-5-3-7-16(21)17-12-14(10-11-22(17)28)23-24-18(13-20(27-23)25(29)30)15-6-2-4-8-19(15)26-24;1-2(3)4/h2-12,20,23,26-27H,13H2,1H3,(H,29,30);1H3,(H,3,4)
• InChIKey: MTPQIKBTZMYIGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(9-methyl-9H-carbazol-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid
• IUPAC传统名: 1-(9-methylcarbazol-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid

登记号

• PubChem SID: 164244137
• PubChem CID: 52993578

理论计算性质

• Acid pKa: 1.9025389
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9428768
• LogD (pH = 7.4): 1.9080913
• Log P: 1.9429983
• 摩尔折射率: 116.0032 cm^3
• 极化性: 48.402622 Å^3
• 极化表面积: 70.05 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

• 成盐信息: CH3COOH
• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds