5-{[4-(9H-FLUOREN-9-YL)PIPERAZIN-1-YL]CARBONYL-1H-INDOLE | C26H23N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4RHC
FormulaC26H23N3O
IUPAC InChI Key
YYMZSGIXLQPFAC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C26H23N3O/c30-26(19-9-10-24-18(17-19)11-12-27-24)29-15-13-28(14-16-29)25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-12,17,25,27H,13-16H2
IUPAC Name
[4-(9H-fluoren-9-yl)piperazin-1-yl]-(1H-indol-5-yl)methanone
Common Name5-{[4-(9H-FLUOREN-9-YL)PIPERAZIN-1-YL]CARBONYL-1H-INDOLE
Canonical SMILES (Daylight)
O=C(c1ccc2c(c1)cc[nH]2)N1CCN(CC1)C1c2ccccc2c2c1cccc2
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID230814
ChemSpider ID394767
ChEMBL ID 216579
Visibility Public
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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 Time0:03:05 (hh:mm:ss)

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