C18H17BrN3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7P8R
FormulaC18H17BrN3O3
IUPAC InChI Key
KWEKHEFJSXTKGY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18BrN3O3/c1-3-25-18(24)17-12-8-16(23)13(19)9-14(12)22(2)15(17)10-21-11-4-6-20-7-5-11/h4-9,23H,3,10H2,1-2H3,(H,20,21)
IUPAC Name
ethyl 6-bromo-5-hydroxy-1-methyl-2-[(pyridin-4-ylamino)methyl]indole-3-carboxylate
Common Name
Canonical SMILES (Daylight)
CCOC(=O)c1c2cc(O)c(cc2n(c1CNc1ccncc1)C)Br
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1713811
ChEMBL ID 602977
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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Current Processing StateCompleted
Total Processing Time2:06:59 (hh:mm:ss)

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