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

C21H19ClN4O3 — CID 59168085

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCc1ncc(Cl)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C21H19ClN4O3/c1-13-18-17(16(22)12-23-13)15(11-24-18)19(27)21(29)26-9-7-25(8-10-26)20(28)14-5-3-2-4-6-14/h2-6,11-12,24H,7-10H2,1H3
InChIKeyLYUMVPSLSZUHGV-UHFFFAOYSA-N
MW410.86 g/mol
LogP2.69
Rot. Bonds3

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

1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 59168085) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID59168085
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCc1ncc(Cl)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C21H19ClN4O3/c1-13-18-17(16(22)12-23-13)15(11-24-18)19(27)21(29)26-9-7-25(8-10-26)20(28)14-5-3-2-4-6-14/h2-6,11-12,24H,7-10H2,1H3
InChIKeyLYUMVPSLSZUHGV-UHFFFAOYSA-N
XLogP2.69
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 59168085) is 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-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-(4-chloro-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is Cc1ncc(Cl)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is LYUMVPSLSZUHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-13-18-17(16(22)12-23-13)15(11-24-18)19(27)21(29)26-9-7-25(8-10-26)20(28)14-5-3-2-4-6-14/h2-6,11-12,24H,7-10H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 410.86 g/mol, XLogP of 2.69, 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-(4-chloro-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 59168085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).