4,6-dimethoxy-1-methyl-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-indole

• ChemBase编号: 221194
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(n(c2c(c1)c(cc(c2)OC)OC)C)C(=O)N1Cc2c([nH]c3c2cccc3)CC1
• Canonical SMILES: COc1cc(OC)cc2c1cc(n2C)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O3/c1-25-20-10-14(28-2)11-22(29-3)16(20)12-21(25)23(27)26-9-8-19-17(13-26)15-6-4-5-7-18(15)24-19/h4-7,10-12,24H,8-9,13H2,1-3H3
• InChIKey: BSNWPTCBEUSHHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethoxy-1-methyl-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-indole
• IUPAC传统名: 4,6-dimethoxy-1-methyl-2-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}indole

登记号

• PubChem SID: 164277104
• PubChem CID: 42507335

理论计算性质

• Acid pKa: 15.514097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.752758
• LogD (pH = 7.4): 2.7527583
• Log P: 2.7527583
• 摩尔折射率: 112.7135 cm^3
• 极化性: 44.779167 Å^3
• 极化表面积: 59.49 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

• 分类: Derivatives & analogs of Natural Compounds