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

• ChemBase编号: 220634
• 分子式: C22H20BrN3O
• 平均质量: 422.3177
• 单一同位素质量: 421.07897428
• SMILES: c12c([nH]c3c1cccc3Br)CCN(C2)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Br)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H20BrN3O/c23-18-6-3-5-16-17-13-26(11-10-20(17)25-22(16)18)21(27)9-8-14-12-24-19-7-2-1-4-15(14)19/h1-7,12,24-25H,8-11,13H2
• InChIKey: VKBOFDXRFAZHPD-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}-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-{6-bromo-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1H-indol-3-yl)propan-1-one

登记号

• PubChem SID: 164276544
• PubChem CID: 42506639

理论计算性质

• Acid pKa: 14.590609
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.11791
• LogD (pH = 7.4): 4.1179104
• Log P: 4.1179104
• 摩尔折射率: 111.2881 cm^3
• 极化性: 44.498554 Å^3
• 极化表面积: 51.89 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