C17H18ClN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TWJE
FormulaC17H18ClN3O
IUPAC InChI Key
GYVNZUJLZLMDFJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18ClN3O/c1-2-4-12-9-13-6-8-21(16(13)10-15(12)18)17(22)20-14-5-3-7-19-11-14/h3,5,7,9-11H,2,4,6,8H2,1H3,(H,20,22)
IUPAC Name
6-chloro-5-propyl-N-pyridin-3-yl-2,3-dihydroindole-1-carboxamide
Common Name
Canonical SMILES (Daylight)
CCCc1cc2CCN(c2cc1Cl)C(=O)NC1=CC=[CH]=[N]=C1
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164179
ChEMBL ID 296687
Visibility Public
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1H NMR Spectrum

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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 Time1:44:04 (hh:mm:ss)

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