A new method for N-methylation of indoles using methylating reagent dimethyl sulphate has been developed. Structures of the newly synthesized compounds have been established by elemental analysis and spectral data and evaluated as biological activity. The synthesized indoyl pyrazole compounds have been evaluated for their antioxidant and anticancer activities. The obtained results reveal clearly that compounds IVb and e display the highest antioxidant activity and compounds c and f exhibit better radical scavenging ability; whereas the same compound IVb exhibits excellent activity (IC₅₀ 24μM) against HeLa (human cervical carcinoma) cancer cell lines. Theoretical calculation of the title compounds have been carried out using density functional theory method. The geometrical optimization of the prepared target compounds has been theoretically analyzed. Based on the geometries, the HOMO and LUMO, Mulliken population analysis and reactivity indices have been calculated.

中文翻译：

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一些包含吡唑部分的新型 N-甲基化吲哚的计算设计、合成、结构分析和生物学评价

开发了一种使用甲基化试剂硫酸二甲酯对吲哚进行 N-甲基化的新方法。新合成化合物的结构已通过元素分析和光谱数据确定，并被评估为生物活性。已对合成的吲哚吡唑化合物的抗氧化和抗癌活性进行了评估。所得结果清楚地表明，化合物IVb和e显示出最高的抗氧化活性，化合物c和f显示出更好的自由基清除能力；而相同的化合物 IVb 表现出优异的活性 (IC ₅₀24μM）对抗 HeLa（人宫颈癌）癌细胞系。使用密度泛函理论方法对标题化合物进行了理论计算。对制备的目标化合物的几何优化进行了理论分析。基于几何形状，计算了 HOMO 和 LUMO，Mulliken 布居分析和反应性指数。