({(E)-[(2-Chloro-1-methyl-1H-indol-3-yl)methylene]aminooxy)(4-chlorophenyl)methanone | C17H12Cl2N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1EUY
FormulaC17H12Cl2N2O2
IUPAC InChI Key
MTCCFUWLXCXLGE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H14Cl2N2O2/c1-21-15-5-3-2-4-13(15)14(16(21)19)10-20-23-17(22)11-6-8-12(18)9-7-11/h2-9,20H,10H2,1H3
IUPAC Name
Common Name({(E)-[(2-Chloro-1-methyl-1H-indol-3-yl)methylene]aminooxy)(4-chlorophenyl)methanone
Canonical SMILES (Daylight)
Cn1c(Cl)c(c2c1cccc2)CNOC(=O)c1ccc(cc1)Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335640
ChemSpider ID7908330
ChEMBL ID 1978938
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3 days, 21:13:42 (hh:mm:ss)

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