C21H18N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VD55
FormulaC21H18N2O3
IUPAC InChI Key
OXXQLHKMUJPLBU-OAQYLSRUSA-N
IUPAC InChI
InChI=1S/C21H18N2O3/c1-14-7-8-18-17(11-14)21(26,20(25)22-18)13-19(24)15-5-4-6-16(12-15)23-9-2-3-10-23/h2-12,26H,13H2,1H3,(H,22,25)/t21-/m1/s1
IUPAC Name
(3R)-3-hydroxy-5-methyl-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]-1H-indol-2-one
Common Name
Canonical SMILES (Daylight)
Cc1ccc2c(c1)[C@](O)(CC(=O)c1cccc(c1)n1cccc1)C(=O)N2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805243
ChEMBL ID 1595711
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 Time4:55:26 (hh:mm:ss)

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