(3S)-3-(5-Chloro-2-methoxyphenyl)-3-hydroxy-6-(trifluoromethyl)-1,3-dihydro-2H-indol-2-one | C16H11ClF3NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RVX1
FormulaC16H11ClF3NO3
IUPAC InChI Key
LMNFTYDGFXTVRA-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C16H11ClF3NO3/c1-24-13-5-3-9(17)7-11(13)15(23)10-4-2-8(16(18,19)20)6-12(10)21-14(15)22/h2-7,23H,1H3,(H,21,22)/t15-/m0/s1
IUPAC Name
(3S)-3-(5-chloro-2-methoxyphenyl)-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one
Common Name(3S)-3-(5-Chloro-2-methoxyphenyl)-3-hydroxy-6-(trifluoromethyl)-1,3-dihydro-2H-indol-2-one
Canonical SMILES (Daylight)
COc1c(cc(cc1)Cl)[C@]1(O)C(=O)Nc2c1ccc(c2)C(F)(F)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304212
ChemSpider ID8330798
ChEMBL ID 22203
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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Data

Current Processing StateCompleted
Total Processing Time2 days, 1:55:47 (hh:mm:ss)

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