5-({3-[(Z)-2-Nitrovinyl]-1H-indol-1-ylmethyl)-2-furoicacid | C16H11N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1QT6
FormulaC16H11N2O5
IUPAC InChI Key
TVUVIADQCUBIFP-FPLPWBNLSA-N
IUPAC InChI
InChI=1S/C16H12N2O5/c19-16(20)15-6-5-12(23-15)10-17-9-11(7-8-18(21)22)13-3-1-2-4-14(13)17/h1-9H,10H2,(H,19,20)/b8-7-
IUPAC Name
5-[[3-[(Z)-2-nitroethenyl]indol-1-yl]methyl]furan-2-carboxylic acid
Common Name5-({3-[(Z)-2-Nitrovinyl]-1H-indol-1-ylmethyl)-2-furoicacid
Canonical SMILES (Daylight)
O=N(=O)/C=C\c1cn(c2c1cccc2)Cc1ccc(o1)C(=O)O
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID323355
ChemSpider ID4673868
ChEMBL ID 1407694
Visibility Public
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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 Time13:35:32 (hh:mm:ss)

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