2-(3-Methyl-1,2,4-oxadiazol-5-yl)-1H-indole | C11H9N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ELVJ
FormulaC11H9N3O
IUPAC InChI Key
UBDTXYXAWWOYMO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H9N3O/c1-7-12-11(15-14-7)10-6-8-4-2-3-5-9(8)13-10/h2-6,13H,1H3
IUPAC Name
Common Name2-(3-Methyl-1,2,4-oxadiazol-5-yl)-1H-indole
Canonical SMILES (Daylight)
C[C]1=NOC(=[N]=1)c1cc2c([nH]1)cccc2
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID67775
ChemSpider ID24804593
ChEMBL ID 1253507
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

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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Current Processing StateCompleted
Total Processing Time9 days, 14:29:42 (hh:mm:ss)

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