5-Bromo-N-[(2-methyl-1H-indol-5-yl)methyl]-2-furamide | C15H13BrN2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)S1T5
FormulaC15H13BrN2O2
IUPAC InChI Key
HHRZLCMZKGROLH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13BrN2O2/c1-9-6-11-7-10(2-3-12(11)18-9)8-17-15(19)13-4-5-14(16)20-13/h2-7,18H,8H2,1H3,(H,17,19)
IUPAC Name
5-bromo-N-[(2-methyl-1H-indol-5-yl)methyl]furan-2-carboxamide
Common Name5-Bromo-N-[(2-methyl-1H-indol-5-yl)methyl]-2-furamide
Canonical SMILES (Daylight)
Brc1ccc(o1)C(=O)NCc1ccc2c(c1)cc([nH]2)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248071
ChemSpider ID2810371
ChEMBL ID 1575046
Visibility Public
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Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) >500 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 10:49:01 (hh:mm:ss)

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