C20H15F3NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9A4G
FormulaC20H15F3NO4
IUPAC InChI Key
LICWDFZKJBXXGY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H16F3NO4/c1-11-15(10-18(25)26)16-9-14(28-2)6-7-17(16)24(11)19(27)12-4-3-5-13(8-12)20(21,22)23/h3-9H,10H2,1-2H3,(H,25,26)
IUPAC Name
2-[5-methoxy-2-methyl-1-[3-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1cccc(c1)C(F)(F)F)C
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1820131
ChEMBL ID 2323475
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time5:38:26 (hh:mm:ss)

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