5-Chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxy-1-piperidinyl)-1-oxo-2-propanyl]-1H-indole-2-carboxamide | C23H23ClFN3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2RXV
FormulaC23H23ClFN3O3
IUPAC InChI Key
YDCGVASFVACWKF-NRFANRHFSA-N
IUPAC InChI
InChI=1S/C23H23ClFN3O3/c24-16-3-6-19-15(12-16)13-20(26-19)22(30)27-21(11-14-1-4-17(25)5-2-14)23(31)28-9-7-18(29)8-10-28/h1-6,12-13,18,21,26,29H,7-11H2,(H,27,30)/t21-/m0/s1
IUPAC Name
5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
Common Name5-Chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxy-1-piperidinyl)-1-oxo-2-propanyl]-1H-indole-2-carboxamide
Canonical SMILES (Daylight)
O[C@@H]1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc2c([nH]1)ccc(c2)Cl)Cc1ccc(cc1)F
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID32198
ChemSpider ID392583
ChEMBL ID 99889
PDB hetId CHI
Visibility Public
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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 Time0:19:23 (hh:mm:ss)

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