C17H21N5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)REOF
FormulaC17H21N5
IUPAC InChI Key
ADFUFXJRWZFUCF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H21N5/c1-12-4-5-14-13(10-12)15-16(21-14)17(20-11-19-15)18-6-9-22-7-2-3-8-22/h4-5,10-11,18,21H,2-3,6-9H2,1H3
IUPAC Name
8-methyl-N-(2-pyrrolidin-1-ylethyl)-5H-pyrimido[5,6-b]indol-4-amine
Common Name
Canonical SMILES (Daylight)
Cc1ccc2c(c1)c1=[N]=[CH]=[N]=[C](=c1[nH]2)NCCN1CCCC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713848
ChEMBL ID 601802
Visibility Public
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1H NMR Spectrum

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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 Time2:52:00 (hh:mm:ss)

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