1-(3-BROMOPROPYL)-1H-INDOLE-2,3-DIONE | C11H10BrNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T4A3
FormulaC11H10BrNO2
IUPAC InChI Key
PEIZUEQKUGACKB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H10BrNO2/c12-6-3-7-13-9-5-2-1-4-8(9)10(14)11(13)15/h1-2,4-5H,3,6-7H2
IUPAC Name
1-(3-bromopropyl)indole-2,3-dione
Common Name1-(3-BROMOPROPYL)-1H-INDOLE-2,3-DIONE
Canonical SMILES (Daylight)
BrCCCN1c2ccccc2C(=O)C1=O
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID92668
ChemSpider ID1460815
ChEMBL ID 1760525
Visibility Public
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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 Time5:45:28 (hh:mm:ss)

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