C19H19NO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XSAR
FormulaC19H19NO3S
IUPAC InChI Key
RTIBLQQLUBXQDX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19NO3S/c1-3-23-19(22)18-15-11-13(21)9-10-16(15)20(2)17(18)12-24-14-7-5-4-6-8-14/h4-11,21H,3,12H2,1-2H3
IUPAC Name
ethyl 5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
Common Name
Canonical SMILES (Daylight)
CCOC(=O)c1c(CSc2ccccc2)n(c2c1cc(O)cc2)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719504
ChEMBL ID 1331577
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:57:50 (hh:mm:ss)

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