3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-indol-3-yl-1H-pyrrole-2,5-dione | C27H26N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D52E
FormulaC27H26N4O2
IUPAC InChI Key
LBFDERUQORUFIN-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m0/s1
IUPAC Name
3-(1H-indol-3-yl)-4-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]indol-3-yl]pyrrole-2,5-dione
Common Name3-(1H-indol-3-yl)-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-indol-3-yl-1H-pyrrole-2,5-dione
Canonical SMILES (Daylight)
N1C(=O)C(=C(C1=O)c1c[nH]c2c1cccc2)c1cn(c2ccccc12)CC[C@H]1N(C)CCC1
Number of atoms59
Net Charge0
Forcefieldmultiple
Molecule ID313666
ChemSpider ID395378
Visibility Public
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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 Time1:54:38 (hh:mm:ss)

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