1-[2-(2-Fluorophenoxy)ethyl]-1H-indole-3-carbaldehyde | C17H14FNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YNP1
FormulaC17H14FNO2
IUPAC InChI Key
BGRFHHVVAOWQAA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H14FNO2/c18-15-6-2-4-8-17(15)21-10-9-19-11-13(12-20)14-5-1-3-7-16(14)19/h1-8,11-12H,9-10H2
IUPAC Name
1-[2-(2-fluorophenoxy)ethyl]indole-3-carbaldehyde
Common Name1-[2-(2-Fluorophenoxy)ethyl]-1H-indole-3-carbaldehyde
Canonical SMILES (Daylight)
C(=O)c1cn(c2c1cccc2)CCOc1ccccc1F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323614
ChemSpider ID587866
ChEMBL ID 1413980
Visibility Public
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Format

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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 10:20:13 (hh:mm:ss)

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