1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(furan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C25H22N4O4 — CID 10138257

IUPAC1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(furan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3ccco3)nccc12
InChIInChI=1S/C25H22N4O4/c1-16-15-28(24(31)17-6-3-2-4-7-17)11-12-29(16)25(32)23(30)19-14-27-21-18(19)9-10-26-22(21)20-8-5-13-33-20/h2-10,13-14,16,27H,11-12,15H2,1H3
InChIKeyVRSCJLWLUZJCPX-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.38
Rot. Bonds4

About 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(furan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(furan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 10138257) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(furan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(furan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID10138257
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(furan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3ccco3)nccc12
InChIInChI=1S/C25H22N4O4/c1-16-15-28(24(31)17-6-3-2-4-7-17)11-12-29(16)25(32)23(30)19-14-27-21-18(19)9-10-26-22(21)20-8-5-13-33-20/h2-10,13-14,16,27H,11-12,15H2,1H3
InChIKeyVRSCJLWLUZJCPX-UHFFFAOYSA-N
XLogP3.38
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzoyl-2-methylpiperazin-1-yl)-2-[7-(furan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(furan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 10138257) is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(furan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(furan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(furan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3ccco3)nccc12.
What is the InChIKey of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(furan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is VRSCJLWLUZJCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-16-15-28(24(31)17-6-3-2-4-7-17)11-12-29(16)25(32)23(30)19-14-27-21-18(19)9-10-26-22(21)20-8-5-13-33-20/h2-10,13-14,16,27H,11-12,15H2,1H3.
What are the key properties of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(furan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(furan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 442.48 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(furan-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 10138257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).