C16H18ClN2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P1CR
FormulaC16H18ClN2O4
IUPAC InChI Key
GHZVLZSZQFNZBN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H19ClN2O4/c1-2-23-7-3-6-18-14(20)9-12-11-8-10(17)4-5-13(11)19-15(12)16(21)22/h4-5,8,19H,2-3,6-7,9H2,1H3,(H,18,20)(H,21,22)
IUPAC Name
5-chloro-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
Common Name
Canonical SMILES (Daylight)
CCOCCCNC(=O)Cc1c([nH]c2c1cc(Cl)cc2)C(=O)O
Number of atoms41
Net Charge-1
Forcefieldmultiple
Molecule ID1572416
ChEMBL ID 1305896
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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Data

Current Processing StateCompleted
Total Processing Time1:24:22 (hh:mm:ss)

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