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

• ChemBase编号: 220647
• 分子式: C23H22BrN3O3
• 平均质量: 468.34308
• 单一同位素质量: 467.08445358
• SMILES: c1(n(c2c(c1)cc(c(c2)OC)OC)C)C(=O)N1Cc2c([nH]c3c2cccc3Br)CC1
• Canonical SMILES: COc1cc2c(cc1OC)cc(n2C)C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Br
• InChI: InChI=1S/C23H22BrN3O3/c1-26-18-11-21(30-3)20(29-2)10-13(18)9-19(26)23(28)27-8-7-17-15(12-27)14-5-4-6-16(24)22(14)25-17/h4-6,9-11,25H,7-8,12H2,1-3H3
• InChIKey: LLBREDUJNIRWDG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276557
• PubChem CID: 42506657

理论计算性质

• Acid pKa: 14.602175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5215106
• LogD (pH = 7.4): 3.5215108
• Log P: 3.5215108
• 摩尔折射率: 120.3363 cm^3
• 极化性: 47.427814 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