3-Phenyl-4-vinyl-9H-pyrido[2,3-b]indole | C19H14N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ONPO
FormulaC19H14N2
IUPAC InChI Key
MUFUQXRCFCKTDY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H14N2/c1-2-14-16(13-8-4-3-5-9-13)12-20-19-18(14)15-10-6-7-11-17(15)21-19/h2-12,21H,1H2
IUPAC Name
4-ethenyl-3-phenyl-9H-pyrido[2,3-b]indole
Common Name3-Phenyl-4-vinyl-9H-pyrido[2,3-b]indole
Canonical SMILES (Daylight)
C=CC1=C(C=[N]=[C]2=C1c1ccccc1N2)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335735
ChemSpider ID331751
ChEMBL ID 1981074
Visibility Public
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1H NMR Spectrum

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Processing Information

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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 Time8 days, 13:10:05 (hh:mm:ss)

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