1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione

C27H21FN6O5 — CID 508011

About 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 508011) has the molecular formula C27H21FN6O5 and a molecular weight of 528.50 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione
• PubChem CID: 508011
• Molecular Formula: C27H21FN6O5
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.16
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione
• SMILES: Cc1cc(-c2noc(-c3ccc(F)c4c(C(=O)C(=O)N5CCN(C(=O)c6ccccc6)CC5)c[nH]c34)n2)no1
• InChI: InChI=1S/C27H21FN6O5/c1-15-13-20(31-38-15)24-30-25(39-32-24)17-7-8-19(28)21-18(14-29-22(17)21)23(35)27(37)34-11-9-33(10-12-34)26(36)16-5-3-2-4-6-16/h2-8,13-14,29H,9-12H2,1H3
• InChIKey: BIANOWQTSKVBRS-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 138.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione (CID 508011) is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione is Cc1cc(-c2noc(-c3ccc(F)c4c(C(=O)C(=O)N5CCN(C(=O)c6ccccc6)CC5)c[nH]c34)n2)no1.

What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione?

The InChIKey is BIANOWQTSKVBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6O5/c1-15-13-20(31-38-15)24-30-25(39-32-24)17-7-8-19(28)21-18(14-29-22(17)21)23(35)27(37)34-11-9-33(10-12-34)26(36)16-5-3-2-4-6-16/h2-8,13-14,29H,9-12H2,1H3.

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione?

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 528.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 508011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).