(2S)-1-(1H-Indol-3-yl)-3-{[5-(3-methyl-1H-indazol-5-yl)-3-pyridinyl]oxy-2-propanamine | C24H23N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2FOR
FormulaC24H23N5O
IUPAC InChI Key
CKBCIRBCXWLXDI-NNBQYGFHSA-N
IUPAC InChI
InChI=1S/C24H24N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,17,19,27H,8,14,25H2,1H3,(H,28,29)/t17?,19-/m0/s1
IUPAC Name
Common Name(2S)-1-(1H-Indol-3-yl)-3-{[5-(3-methyl-1H-indazol-5-yl)-3-pyridinyl]oxy-2-propanamine
Canonical SMILES (Daylight)
N[C@@H](Cc1c[nH]c2c1cccc2)COC1=C[C@H](C=[N]=C1)c1ccc2c(c1)c(C)n[nH]2
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID313652
ChemSpider ID8348448
ChEMBL ID 379300
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time0:08:06 (hh:mm:ss)

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