3-(5-{[4-(Aminomethyl)-1-piperidinyl]methyl-1H-indol-2-yl)-1H-indazole-6-carbonitrile | C23H24N6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QFMH
FormulaC23H24N6
IUPAC InChI Key
WBKUBPBCFYCSRT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)
IUPAC Name
Common Name3-(5-{[4-(Aminomethyl)-1-piperidinyl]methyl-1H-indol-2-yl)-1H-indazole-6-carbonitrile
Canonical SMILES (Daylight)
NCC1CCN(Cc2cc3c(cc2)[nH]c(c3)c2n[nH]c3c2ccc(C#N)c3)CC1
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID313919
ChemSpider ID22376276
Visibility Public
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Format

Molecular Dynamics (MD) Files

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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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Data

Current Processing StateCompleted
Total Processing Time0:09:57 (hh:mm:ss)

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