1-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(4-methoxy-1H-indol-1-yl)ethan-1-one

• ChemBase编号: 225554
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)C(=O)Cn1c2c(cc1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1ccn2CC(=O)N1CCc2c(C1)c1cc(F)ccc1[nH]2
• InChI: InChI=1S/C22H20FN3O2/c1-28-21-4-2-3-20-15(21)7-9-25(20)13-22(27)26-10-8-19-17(12-26)16-11-14(23)5-6-18(16)24-19/h2-7,9,11,24H,8,10,12-13H2,1H3
• InChIKey: WVHWATQYXCLMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(4-methoxy-1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-{8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(4-methoxyindol-1-yl)ethanone

登记号

• PubChem SID: 164281464
• PubChem CID: 71753343

理论计算性质

• Acid pKa: 15.586693
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9535306
• LogD (pH = 7.4): 2.9535306
• Log P: 2.9535306
• 摩尔折射率: 105.4176 cm^3
• 极化性: 42.183735 Å^3
• 极化表面积: 50.26 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