C19H17N5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8M7P
FormulaC19H17N5O3
IUPAC InChI Key
KYEKKJUEJGDNBT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17N5O3/c1-12-9-16(22-27-12)21-19(26)18(25)14-10-24(11-17-20-7-8-23(17)2)15-6-4-3-5-13(14)15/h3-10H,11H2,1-2H3,(H,21,22,26)
IUPAC Name
2-[1-[(1-methylimidazol-2-yl)methyl]indol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
Common Name
Canonical SMILES (Daylight)
Cc1onc(c1)NC(=O)C(=O)c1cn(c2c1cccc2)CC1=[N]=[CH]=CN1C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769271
ChEMBL ID 45786
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:15:42 (hh:mm:ss)

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