1-{6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(1H-indol-1-yl)ethan-1-one

• ChemBase编号: 225596
• 分子式: C21H18BrN3O
• 平均质量: 408.29112
• 单一同位素质量: 407.06332421
• SMILES: c12c([nH]c3c1cccc3Br)CCN(C2)C(=O)Cn1ccc2c1cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Br)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H18BrN3O/c22-17-6-3-5-15-16-12-25(11-9-18(16)23-21(15)17)20(26)13-24-10-8-14-4-1-2-7-19(14)24/h1-8,10,23H,9,11-13H2
• InChIKey: CTMSERRFWPXDQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-{6-bromo-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(indol-1-yl)ethanone

登记号

• PubChem SID: 164281506
• PubChem CID: 56829148

理论计算性质

• Acid pKa: 14.602319
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.7372527
• LogD (pH = 7.4): 3.7372525
• Log P: 3.7372527
• 摩尔折射率: 106.3608 cm^3
• 极化性: 42.6579 Å^3
• 极化表面积: 41.03 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