Chemistry is the science of change. But why do chemical reactions take place? Why do chemicals react with each other? The answer is in thermodynamics and kinetics, 298-46-4, Name is Carbamazepine, SMILES is O=C(N1C2=CC=CC=C2C=CC3=CC=CC=C31)N, belongs to indole-building-block compound. In a document, author is Bellamkonda, Yagna Narayana, introduce the new discover, Computed Properties of C15H12N2O.
Synthesis, spectroscopic, computational and drug docking studies of 1-(benzenesulfonyl)-2-methyl-1H-indole-3-carbaldehyde
An N-Substituted 1H-indole derivative having an empirical formula C16H13NO3S was synthesized by the condensation of 2-Methyl-1H-Indole-3-carbaldehyde and benzene sulfonyl chloride in presence of a phase transfer catalyst of type quaternary ammonium salt in basic conditions. Then the compound was characterized by using FT-IR, UV-Visible and NMR spectroscopic methods. Thus the obtained experimental results were effectively compared with DFT studies in arriving the structural characteristics of the title compound. From vibrational analysis, it was observed that carbonyl frequency is somewhat lower than a typical aldehydic stretching frequency and it could be possible only when the formyl group is coplanar with the ring and subsequent resonance conjugation reduces its force constant. Similarly, the optical absorption behavior of a typical indole ring suffered from a bathochromic shift due to the presence of ring substituents. Finally, the molecular drug docking studies of the title compound were performed using AutoDock 4.2 tools to ascertain its binding mode, efficiency and the nature of chemical interactions with the target proteins and it has been predicted theoretically that the binding efficiency of the ligand on the target receptor surface was found to be better in the case of Gram positive bacteria S. Aureus than the Gram negative N. Meningitidis. (C) 2018 Published by Elsevier B.V.
The proportionality constant is the rate constant for the particular unimolecular reaction. the reaction rate is directly proportional to the concentration of the reactant. I hope my blog about 298-46-4 is helpful to your research. Computed Properties of C15H12N2O.
Reference:
Indole alkaloid derivatives as building blocks of natural products from?Bacillus thuringiensis?and?Bacillus velezensis?and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles