C23H18F2N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HWDJ
FormulaC23H18F2N3O
IUPAC InChI Key
OPLGHOFLQVVYBK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H19F2N3O/c1-15-20(13-23(29)27-19-8-10-26-11-9-19)21-12-18(25)6-7-22(21)28(15)14-16-2-4-17(24)5-3-16/h2-12H,13-14H2,1H3,(H,26,27,29)
IUPAC Name
2-[5-fluoro-1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]-N-pyridin-4-ylacetamide
Common Name
Canonical SMILES (Daylight)
O=C(Cc1c(C)n(c2c1cc(F)cc2)Cc1ccc(cc1)F)Nc1ccncc1
Number of atoms47
Net Charge-1
Forcefieldmultiple
Molecule ID2048723
ChEMBL ID 160757
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 Time4:38:23 (hh:mm:ss)

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