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

C25H20FN3O3S — CID 507811

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-2-yl-1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cccs3)ccc(F)c12
InChIInChI=1S/C25H20FN3O3S/c26-19-9-8-17(20-7-4-14-33-20)22-21(19)18(15-27-22)23(30)25(32)29-12-10-28(11-13-29)24(31)16-5-2-1-3-6-16/h1-9,14-15,27H,10-13H2
InChIKeyKZTHILASVJORJE-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.20
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-2-yl-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 507811) 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-2-yl-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-2-yl-1H-indol-3-yl)ethane-1,2-dione
PubChem CID507811
Molecular FormulaC25H20FN3O3S
Molecular Weight461.52 g/mol
Exact Mass461.12
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-2-yl-1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cccs3)ccc(F)c12
InChIInChI=1S/C25H20FN3O3S/c26-19-9-8-17(20-7-4-14-33-20)22-21(19)18(15-27-22)23(30)25(32)29-12-10-28(11-13-29)24(31)16-5-2-1-3-6-16/h1-9,14-15,27H,10-13H2
InChIKeyKZTHILASVJORJE-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-2-yl-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-2-yl-1H-indol-3-yl)ethane-1,2-dione (CID 507811) is 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-2-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-2-yl-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-2-yl-1H-indol-3-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cccs3)ccc(F)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-2-yl-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is KZTHILASVJORJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c26-19-9-8-17(20-7-4-14-33-20)22-21(19)18(15-27-22)23(30)25(32)29-12-10-28(11-13-29)24(31)16-5-2-1-3-6-16/h1-9,14-15,27H,10-13H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-2-yl-1H-indol-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-2-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-2-yl-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 507811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).