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

C25H22N4O5 — CID 5280191

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[7-(furan-3-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-c2ccoc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C25H22N4O5/c1-33-19-14-27-21(17-7-12-34-15-17)22-20(19)18(13-26-22)23(30)25(32)29-10-8-28(9-11-29)24(31)16-5-3-2-4-6-16/h2-7,12-15,26H,8-11H2,1H3
InChIKeyNTNNIRSNCOTQON-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.00
Rot. Bonds5

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

1-(4-benzoylpiperazin-1-yl)-2-[7-(furan-3-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5280191) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-(furan-3-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[7-(furan-3-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID5280191
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[7-(furan-3-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-c2ccoc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C25H22N4O5/c1-33-19-14-27-21(17-7-12-34-15-17)22-20(19)18(13-26-22)23(30)25(32)29-10-8-28(9-11-29)24(31)16-5-3-2-4-6-16/h2-7,12-15,26H,8-11H2,1H3
InChIKeyNTNNIRSNCOTQON-UHFFFAOYSA-N
XLogP3.00
TPSA108.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bms-488043
CID 507806
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-2,3-dihydro-1H-indole-2,3-dione
CID 23647542
Piperazine, 1-benzoyl-4-[(4,7-dimethoxy-1H-indol-3-yl)oxoacetyl]-
CID 506234
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2,2,2-trifluoroethoxy)-1H-indol-3-yl]ethane-1,2-dione
CID 506246
1-(4-benzoylpiperazin-1-yl)-2-[7-(2-furyl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione
CID 507825
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-N-methyl-1H-indole-7-carboxamide
CID 507967
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-1H-indole-7-carboxamide
CID 507980
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280148
1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 5280149
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280154
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-pyridyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280158
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280161

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(furan-3-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(furan-3-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 5280191) is 1-(4-benzoylpiperazin-1-yl)-2-[7-(furan-3-yl)-4-methoxy-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-(furan-3-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[7-(furan-3-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-c2ccoc2)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-(furan-3-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is NTNNIRSNCOTQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-33-19-14-27-21(17-7-12-34-15-17)22-20(19)18(13-26-22)23(30)25(32)29-10-8-28(9-11-29)24(31)16-5-3-2-4-6-16/h2-7,12-15,26H,8-11H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-(furan-3-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[7-(furan-3-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 458.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[7-(furan-3-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5280191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).