1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-3-yl-1H-indol-3-yl)ethane-1,2-dione

C25H20FN3O3S — CID 507830

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-3-yl-1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccsc3)ccc(F)c12
InChIInChI=1S/C25H20FN3O3S/c26-20-7-6-18(17-8-13-33-15-17)22-21(20)19(14-27-22)23(30)25(32)29-11-9-28(10-12-29)24(31)16-4-2-1-3-5-16/h1-8,13-15,27H,9-12H2
InChIKeyXFOWEKUCAOAHPD-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.20
Rot. Bonds4

About 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-3-yl-1H-indol-3-yl)ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-3-yl-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 507830) has the molecular formula C25H20FN3O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-3-yl-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-3-yl-1H-indol-3-yl)ethane-1,2-dione
PubChem CID507830
Molecular FormulaC25H20FN3O3S
Molecular Weight461.52 g/mol
Exact Mass461.12
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-3-yl-1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccsc3)ccc(F)c12
InChIInChI=1S/C25H20FN3O3S/c26-20-7-6-18(17-8-13-33-15-17)22-21(20)19(14-27-22)23(30)25(32)29-11-9-28(10-12-29)24(31)16-4-2-1-3-5-16/h1-8,13-15,27H,9-12H2
InChIKeyXFOWEKUCAOAHPD-UHFFFAOYSA-N
XLogP4.20
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4,6-difluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506237
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione
CID 507809
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiazol-2-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507810
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-thienyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507811
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507812
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507824
N-(benzenesulfonyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507844
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507847
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-N-(4,5-dihydrothiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide
CID 507857
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
CID 507868
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-thiazol-2-yl-1H-indole-7-carboxamide
CID 507919

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-3-yl-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-3-yl-1H-indol-3-yl)ethane-1,2-dione (CID 507830) is 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-3-yl-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-3-yl-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-3-yl-1H-indol-3-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccsc3)ccc(F)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-3-yl-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is XFOWEKUCAOAHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c26-20-7-6-18(17-8-13-33-15-17)22-21(20)19(14-27-22)23(30)25(32)29-11-9-28(10-12-29)24(31)16-4-2-1-3-5-16/h1-8,13-15,27H,9-12H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-3-yl-1H-indol-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-3-yl-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 461.52 g/mol, XLogP of 4.20, 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-fluoro-7-thiophen-3-yl-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 507830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).