6-bromo-5-methoxy-3-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,2-dimethyl-1H-indole

• ChemBase编号: 221238
• 分子式: C24H24BrN3O3
• 平均质量: 482.36966
• 单一同位素质量: 481.10010364
• SMILES: c1(c(n(c2c1cc(c(c2)Br)OC)C)C)C(=O)N1Cc2c([nH]c3c2cc(cc3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1c(C)n(c2c1cc(OC)c(c2)Br)C
• InChI: InChI=1S/C24H24BrN3O3/c1-13-23(16-10-22(31-4)18(25)11-21(16)27(13)2)24(29)28-8-7-20-17(12-28)15-9-14(30-3)5-6-19(15)26-20/h5-6,9-11,26H,7-8,12H2,1-4H3
• InChIKey: ALLDORZURKKRII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-bromo-5-methoxy-3-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,2-dimethyl-1H-indole
• IUPAC传统名: 6-bromo-5-methoxy-3-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,2-dimethylindole

登记号

• PubChem SID: 164277148
• PubChem CID: 42507387

理论计算性质

• Acid pKa: 15.842736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8010705
• LogD (pH = 7.4): 3.801071
• Log P: 3.801071
• 摩尔折射率: 125.6085 cm^3
• 极化性: 49.18589 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