Almutairi, Maha S.; Xavier, S.; Sathish, M.; Ghabbour, Hazem A.; Sebastian, S.; Periandy, S.; Al-Wabli, Reem I.; Attia, Mohamed I. published the article 《Spectroscopic (FT-IR, FT-Raman, UV, 1H and 13C NMR) profiling and computational studies on methyl 5-methoxy-1H-indole-2-carboxylate: A potential precursor to biologically active molecules》. Keywords: methyl methoxyindolecarboxylate preparation spectroscopy structure.They researched the compound: Methyl 5-methoxyindole-2-carboxylate( cas:67929-86-6 ).Formula: C11H11NO3. Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:67929-86-6) here.
Me 5-methoxy-1H-indole-2-carboxylate (MMIC) was prepared via esterification of com. available 5-methoxyindole-2-carboxylic acid. The title mol. MMIC was characterized using FT-IR and FT-Raman in the ranges of 4000-500 and 4000-50 cm-1, resp. The fundamental modes of the vibrations were assigned and the UV-visible spectrum of the MMIC mol. was recorded in the range of 200-400 nm to explore its electronic nature. The HOMO-LUMO energy distribution was calculated and the bonding and anti-bonding structures of the title mol. were studied and analyzed using the natural bond orbital (NBO) approach. The reactivity of the MMIC mol. was also investigated and both the pos. and neg. centers of the mol. were identified using chem. descriptors and mol. electrostatic potential (MEP) anal. The chem. shifts of the 1H and 13C NMR spectra were noted and the magnetic field environment of the MMIC mol. are discussed. The nonlinear optical (NLO) properties of the title mol. were studied based on its calculated values of polarizability and hyperpolarizability. All computations were obtained by DFT methods using the 6-311++G (d,p) basis set.
《Spectroscopic (FT-IR, FT-Raman, UV, 1H and 13C NMR) profiling and computational studies on methyl 5-methoxy-1H-indole-2-carboxylate: A potential precursor to biologically active molecules》 provides a strategy for the preparation of materials with excellent comprehensive properties, which is conducive to broaden the application field of this compound(Methyl 5-methoxyindole-2-carboxylate)Formula: C11H11NO3.
Reference:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem