6-Methoxy-3-methyl-1H-indole | C10H11NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_PGA
FormulaC10H11NO
IUPAC InChI Key
LSMGVUHULSBVAW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H11NO/c1-7-6-11-10-5-8(12-2)3-4-9(7)10/h3-6,11H,1-2H3
IUPAC Name
6-methoxy-3-methyl-1H-indole
Common Name6-Methoxy-3-methyl-1H-indole
Canonical SMILES (Daylight)
COc1ccc2c(c1)[nH]cc2C
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID9658
ChemSpider ID289262
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time6:07:27 (hh:mm:ss)

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