1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

C21H19BrN4O3 — CID 59693984

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCc1cnc(Br)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C21H19BrN4O3/c1-13-11-24-19(22)17-16(13)15(12-23-17)18(27)21(29)26-9-7-25(8-10-26)20(28)14-5-3-2-4-6-14/h2-6,11-12,23H,7-10H2,1H3
InChIKeyKWDRVFYVATXSIS-UHFFFAOYSA-N
MW455.31 g/mol
LogP2.80
Rot. Bonds3

About 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 59693984) has the molecular formula C21H19BrN4O3 and a molecular weight of 455.31 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID59693984
Molecular FormulaC21H19BrN4O3
Molecular Weight455.31 g/mol
Exact Mass454.06
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCc1cnc(Br)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C21H19BrN4O3/c1-13-11-24-19(22)17-16(13)15(12-23-17)18(27)21(29)26-9-7-25(8-10-26)20(28)14-5-3-2-4-6-14/h2-6,11-12,23H,7-10H2,1H3
InChIKeyKWDRVFYVATXSIS-UHFFFAOYSA-N
XLogP2.80
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 59693984) is 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is Cc1cnc(Br)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is KWDRVFYVATXSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3/c1-13-11-24-19(22)17-16(13)15(12-23-17)18(27)21(29)26-9-7-25(8-10-26)20(28)14-5-3-2-4-6-14/h2-6,11-12,23H,7-10H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 455.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 59693984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).