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

• ChemBase编号: 221762
• 分子式: C23H22BrN3O2
• 平均质量: 452.34368
• 单一同位素质量: 451.08953896
• SMILES: c1(c(n(c2c1cc(c(c2)Br)OC)C)C)C(=O)N1Cc2c([nH]c3c2cccc3)CC1
• Canonical SMILES: COc1cc2c(cc1Br)n(c(c2C(=O)N1CCc2c(C1)c1ccccc1[nH]2)C)C
• InChI: InChI=1S/C23H22BrN3O2/c1-13-22(15-10-21(29-3)17(24)11-20(15)26(13)2)23(28)27-9-8-19-16(12-27)14-6-4-5-7-18(14)25-19/h4-7,10-11,25H,8-9,12H2,1-3H3
• InChIKey: WEPVEWZGTYIPSP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277672
• PubChem CID: 29148171

理论计算性质

• Acid pKa: 15.514107
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9587417
• LogD (pH = 7.4): 3.9587421
• Log P: 3.9587421
• 摩尔折射率: 119.1453 cm^3
• 极化性: 46.65637 Å^3
• 极化表面积: 50.26 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

• 分类: Derivatives & analogs of Natural Compounds