4-(5-Methoxy-1H-indol-2-yl)-1H-isoindole-1,3(2H)-dione | C17H12N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JE1P
FormulaC17H12N2O3
IUPAC InChI Key
MFWCXIFUBVEJFC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H12N2O3/c1-22-10-5-6-13-9(7-10)8-14(18-13)11-3-2-4-12-15(11)17(21)19-16(12)20/h2-8,18H,1H3,(H,19,20,21)
IUPAC Name
4-(5-methoxy-1H-indol-2-yl)isoindole-1,3-dione
Common Name4-(5-Methoxy-1H-indol-2-yl)-1H-isoindole-1,3(2H)-dione
Canonical SMILES (Daylight)
COc1ccc2c(c1)cc([nH]2)c1cccc2c1C(=O)NC2=O
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274920
ChemSpider ID17599841
ChEMBL ID 483045
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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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Data

Current Processing StateCompleted
Total Processing Time2 days, 13:01:16 (hh:mm:ss)

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