C22H18N4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)12WE
FormulaC22H18N4
IUPAC InChI Key
WCKUXFTXDQKKSK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H18N4/c1-15-11-12-20-25-21(18-13-23-19-10-6-5-9-17(18)19)22(26(20)14-15)24-16-7-3-2-4-8-16/h2-14,23-24H,1H3
IUPAC Name
2-(1H-indol-3-yl)-6-methyl-N-phenylimidazo[3,2-a]pyridin-3-amine
Common Name
Canonical SMILES (Daylight)
Cc1ccc2=[N]=[C](=C(n2c1)Nc1ccccc1)c1c[nH]c2c1cccc2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805210
ChEMBL ID 1595047
Visibility Public
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NMR Parameters

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 Time3:56:03 (hh:mm:ss)

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