7-Ethylisatin | C10H9NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)INS5
FormulaC10H9NO2
IUPAC InChI Key
YMZGAPGIOFRUFU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H9NO2/c1-2-6-4-3-5-7-8(6)11-10(13)9(7)12/h3-5H,2H2,1H3,(H,11,12,13)
IUPAC Name
7-ethyl-1H-indole-2,3-dione
Common Name7-Ethylisatin
Canonical SMILES (Daylight)
CCc1cccc2c1NC(=O)C2=O
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID57565
ChemSpider ID216529
ChEMBL ID 1878755
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 Time1 day, 4:48:58 (hh:mm:ss)

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