C19H19ClN4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OXF4
FormulaC19H19ClN4O
IUPAC InChI Key
GZVFDHVPPVICHI-SRZZPIQSSA-N
IUPAC InChI
InChI=1S/C19H19ClN4O/c1-12-16-10-14(20)6-9-17(16)22-18(12)19(25)23-21-11-13-4-7-15(8-5-13)24(2)3/h4-11,22H,1-3H3,(H,23,25)/b21-11+
IUPAC Name
5-chloro-N-[(4-dimethylaminophenyl)methylideneamino]-3-methyl-1H-indole-2-carboxamide
Common Name
Canonical SMILES (Daylight)
Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N/N=C/c1ccc(cc1)N(C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823673
ChEMBL ID 3191125
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 Time3:26:06 (hh:mm:ss)

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