C20H19N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J0C0
FormulaC20H19N3O
IUPAC InChI Key
WHTKSFALSDGPHN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H19N3O/c1-23(2)12-11-21-20-18-17(15-9-5-6-10-16(15)22-20)13-7-3-4-8-14(13)19(18)24/h3-10,21H,11-12H2,1-2H3
IUPAC Name
6-(2-dimethylaminoethylamino)indeno[2,3-c]quinolin-7-one
Common Name
Canonical SMILES (Daylight)
CN(CCNC1=[N]=[C]2=CC=CC=C2C2=C1C(=O)c1c2cccc1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741588
ChEMBL ID 1977272
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 Time2:28:03 (hh:mm:ss)

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