(6R)-6-(4-Chlorophenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylicacid | C16H13ClNO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R5Q3
FormulaC16H13ClNO3
IUPAC InChI Key
FEJAFLYSXGIPNW-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C16H14ClNO3/c1-8-14-12(18-15(8)16(20)21)6-10(7-13(14)19)9-2-4-11(17)5-3-9/h2-5,10,18H,6-7H2,1H3,(H,20,21)/t10-/m1/s1
IUPAC Name
(6R)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid
Common Name(6R)-6-(4-Chlorophenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylicacid
Canonical SMILES (Daylight)
Clc1ccc(cc1)[C@H]1CC(=O)c2c(C1)[nH]c(c2C)C(=O)O
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID323422
ChemSpider ID672877
ChEMBL ID 1409327
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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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Data

Current Processing StateCompleted
Total Processing Time10:03:50 (hh:mm:ss)

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