3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE | C26H25FN4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BQ4M
FormulaC26H25FN4O2
IUPAC InChI Key
YWJLPYJDHWUGST-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C26H26FN4O2/c27-21-13-20(14-23(15-21)31-9-11-33-12-10-31)26(32)30-22-3-4-25-24(16-22)19(17-29-25)2-1-18-5-7-28-8-6-18/h3-5,7-8,13-17,29H,1-2,6,9-12H2,(H,30,32)
IUPAC Name
Common Name3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE
Canonical SMILES (Daylight)
Fc1cc(cc(c1)C(=O)Nc1ccc2c(c1)c(c[nH]2)CCC1=CC=[N]=CC1)N1CCOCC1
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID313704
ChemSpider ID4484161
Visibility Public
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1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Data

Current Processing StateCompleted
Total Processing Time1:58:44 (hh:mm:ss)

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