7-(2-Methylphenyl)-1-[2-(4-morpholinyl)ethyl]-3-[3-(1-naphthyloxy)propyl]-1H-indole-2-carboxylicacid | C35H36N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1P32
FormulaC35H36N2O4
IUPAC InChI Key
ZFODCXXHTZVRJL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C35H36N2O4/c1-25-9-2-4-12-27(25)29-14-7-15-30-31(16-8-22-41-32-17-6-11-26-10-3-5-13-28(26)32)34(35(38)39)37(33(29)30)19-18-36-20-23-40-24-21-36/h2-7,9-15,17H,8,16,18-24H2,1H3,(H,38,39)
IUPAC Name
Common Name7-(2-Methylphenyl)-1-[2-(4-morpholinyl)ethyl]-3-[3-(1-naphthyloxy)propyl]-1H-indole-2-carboxylicacid
Canonical SMILES (Daylight)
OC(=O)c1n(CCN2CCOCC2)c2c(c1CCCOc1cccc3c1cccc3)cccc2c1c(C)cccc1
Number of atoms77
Net Charge0
Forcefieldmultiple
Molecule ID306459
ChemSpider ID58965162
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:04:27 (hh:mm:ss)

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