3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE | C26H25FN4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7ZXT
FormulaC26H25FN4O2
IUPAC InChI Key
SUQOYGYVZPVIND-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C26H26FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-3,6-8,10,15-18H,4-5,9,11-14H2,(H,29,32)
IUPAC Name
Common Name3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE
Canonical SMILES (Daylight)
Fc1cc(cc(c1)N1CCOCC1)C(=O)Nc1cc2c(cc1)ccn2CCC1=CC=[N]=CC1
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID313922
ChemSpider ID4484162
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time0:04:48 (hh:mm:ss)

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