2-Chloro-1-(2-methyl-1H-indol-3-yl)ethanone | C11H10ClNO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XP1D
FormulaC11H10ClNO
IUPAC InChI Key
GEACTTPEMXZJFB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H10ClNO/c1-7-11(10(14)6-12)8-4-2-3-5-9(8)13-7/h2-5,13H,6H2,1H3
IUPAC Name
2-chloro-1-(2-methyl-1H-indol-3-yl)ethanone
Common Name2-Chloro-1-(2-methyl-1H-indol-3-yl)ethanone
Canonical SMILES (Daylight)
ClCC(=O)c1c(C)[nH]c2c1cccc2
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID68467
ChemSpider ID631369
ChEMBL ID 1462375
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 Time11 days, 2:07:33 (hh:mm:ss)

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