1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

C23H24N4O3 — CID 70934763

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
SMILESCCc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12
InChIInChI=1S/C23H24N4O3/c1-3-16-9-10-24-21-19(16)18(13-25-21)20(28)23(30)27-12-11-26(14-15(27)2)22(29)17-7-5-4-6-8-17/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,24,25)/t15-/m1/s1
InChIKeyGZUJUNBOUDXZAR-OAHLLOKOSA-N
MW404.47 g/mol
LogP2.68
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione (PubChem CID 70934763) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
PubChem CID70934763
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
SMILESCCc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12
InChIInChI=1S/C23H24N4O3/c1-3-16-9-10-24-21-19(16)18(13-25-21)20(28)23(30)27-12-11-26(14-15(27)2)22(29)17-7-5-4-6-8-17/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,24,25)/t15-/m1/s1
InChIKeyGZUJUNBOUDXZAR-OAHLLOKOSA-N
XLogP2.68
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 22893807
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione
CID 5495835
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 5495813
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione
CID 137444789
1-[(2R)-4-benzoyl-2-iodopiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 67121967
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 507783
3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde
CID 161289357
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506286
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-bromo-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 67478548
[(2R)-4-benzoyl-1-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetyl]piperazin-2-yl]methyl N,N-diethylcarbamate
CID 86576050
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 158436526
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-[(Z)-1-ethoxyprop-1-enyl]-4-methoxy-1H-indol-3-yl]ethane-1,2-dione
CID 171556913

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione (CID 70934763) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione is CCc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is GZUJUNBOUDXZAR-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-3-16-9-10-24-21-19(16)18(13-25-21)20(28)23(30)27-12-11-26(14-15(27)2)22(29)17-7-5-4-6-8-17/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,24,25)/t15-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 404.47 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 70934763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).