C20H19N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RU1D
FormulaC20H19N3O
IUPAC InChI Key
LIQZWGIOISEFMV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H19N3O/c1-14-13-15(2)23(21-14)18-9-7-17(8-10-18)20(24)22-12-11-16-5-3-4-6-19(16)22/h3-10,13H,11-12H2,1-2H3
IUPAC Name
2,3-dihydroindol-1-yl-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
Common Name
Canonical SMILES (Daylight)
Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCc2c1cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727230
ChEMBL ID 1494217
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:28:21 (hh:mm:ss)

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