C18H18N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JZEX
FormulaC18H18N2O
IUPAC InChI Key
BECYMJXRQLSNHA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18N2O/c1-13-6-2-3-7-15(13)18(21)19-11-10-14-12-20-17-9-5-4-8-16(14)17/h2-9,12,20H,10-11H2,1H3,(H,19,21)
IUPAC Name
N-[2-(1H-indol-3-yl)ethyl]-2-methylbenzamide
Common Name
Canonical SMILES (Daylight)
O=C(c1ccccc1C)NCCc1c[nH]c2c1cccc2
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763335
ChEMBL ID 3326365
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time11:09:12 (hh:mm:ss)

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