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

C20H18N4O3 — CID 507782

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2cnccc12
InChIInChI=1S/C20H18N4O3/c25-18(16-12-22-17-13-21-7-6-15(16)17)20(27)24-10-8-23(9-11-24)19(26)14-4-2-1-3-5-14/h1-7,12-13,22H,8-11H2
InChIKeyWFLDUXYGKGIBTI-UHFFFAOYSA-N
MW362.39 g/mol
LogP1.73
Rot. Bonds3

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

1-(4-benzoylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 507782) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID507782
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2cnccc12
InChIInChI=1S/C20H18N4O3/c25-18(16-12-22-17-13-21-7-6-15(16)17)20(27)24-10-8-23(9-11-24)19(26)14-4-2-1-3-5-14/h1-7,12-13,22H,8-11H2
InChIKeyWFLDUXYGKGIBTI-UHFFFAOYSA-N
XLogP1.73
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 51.73
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-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 507782) is 1-(4-benzoylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2cnccc12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is WFLDUXYGKGIBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c25-18(16-12-22-17-13-21-7-6-15(16)17)20(27)24-10-8-23(9-11-24)19(26)14-4-2-1-3-5-14/h1-7,12-13,22H,8-11H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 362.39 g/mol, XLogP of 1.73, 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-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 507782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).