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

C22H19ClN4O3 — CID 59693812

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-ethenyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESC=Cc1ncc(Cl)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C22H19ClN4O3/c1-2-17-19-18(16(23)13-24-17)15(12-25-19)20(28)22(30)27-10-8-26(9-11-27)21(29)14-6-4-3-5-7-14/h2-7,12-13,25H,1,8-11H2
InChIKeyDMRPHDQYFZGTRQ-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.03
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-ethenyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 59693812) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-ethenyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-ethenyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID59693812
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-ethenyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESC=Cc1ncc(Cl)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C22H19ClN4O3/c1-2-17-19-18(16(23)13-24-17)15(12-25-19)20(28)22(30)27-10-8-26(9-11-27)21(29)14-6-4-3-5-7-14/h2-7,12-13,25H,1,8-11H2
InChIKeyDMRPHDQYFZGTRQ-UHFFFAOYSA-N
XLogP3.03
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.03
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-ethenyl-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-ethenyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 59693812) is 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-ethenyl-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-ethenyl-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-ethenyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is C=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-ethenyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is DMRPHDQYFZGTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-2-17-19-18(16(23)13-24-17)15(12-25-19)20(28)22(30)27-10-8-26(9-11-27)21(29)14-6-4-3-5-7-14/h2-7,12-13,25H,1,8-11H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-ethenyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-ethenyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 422.87 g/mol, XLogP of 3.03, 4 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-ethenyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 59693812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).