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

• ChemBase编号: 225588
• 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)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)N1CCc2c(C1)c1cc(F)ccc1[nH]2
• InChI: InChI=1S/C22H20FN3O2/c1-28-16-3-5-21-14(10-16)6-8-25(21)13-22(27)26-9-7-20-18(12-26)17-11-15(23)2-4-19(17)24-20/h2-6,8,10-11,24H,7,9,12-13H2,1H3
• InChIKey: XGUMKWHHKODUKK-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-(5-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-(5-methoxyindol-1-yl)ethanone

登记号

• PubChem SID: 164281498
• PubChem CID: 71753373

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: 42.179813 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