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

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)591G
FormulaC10H11NO
IUPAC InChI Key
VTJXLVGZNOINAD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H11NO/c1-11-6-5-8-3-4-9(12-2)7-10(8)11/h3-7H,1-2H3
IUPAC Name
6-methoxy-1-methylindole
Common Name6-Methoxy-1-methyl-1H-indole
Canonical SMILES (Daylight)
COc1ccc2c(c1)n(C)cc2
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID62802
ChemSpider ID3964573
ChEMBL ID 1877407
Visibility Public
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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 Time6 days, 15:10:52 (hh:mm:ss)

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