N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-5-methoxy-1-methyl-1H-indole-3-carboxamide

• ChemBase编号: 226544
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(c2c(n(c1)C)ccc(c2)OC)C(=O)NCCc1c2c([nH]c1)ccc(c2)F
• Canonical SMILES: COc1ccc2c(c1)c(cn2C)C(=O)NCCc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C21H20FN3O2/c1-25-12-18(17-10-15(27-2)4-6-20(17)25)21(26)23-8-7-13-11-24-19-5-3-14(22)9-16(13)19/h3-6,9-12,24H,7-8H2,1-2H3,(H,23,26)
• InChIKey: YIXFSGIHHJZFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-5-methoxy-1-methyl-1H-indole-3-carboxamide
• IUPAC传统名: N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-5-methoxy-1-methylindole-3-carboxamide

登记号

• PubChem SID: 164282454
• PubChem CID: 71753707

理论计算性质

• Acid pKa: 15.289137
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.466927
• LogD (pH = 7.4): 3.4669273
• Log P: 3.4669273
• 摩尔折射率: 103.15 cm^3
• 极化性: 40.778835 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 5
• 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