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

C29H24FN5O7S — CID 508004

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

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(furan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 508004) has the molecular formula C29H24FN5O7S and a molecular weight of 605.60 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(furan-2-ylmethylsulfonylmethyl)-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-(furan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione
• PubChem CID: 508004
• Molecular Formula: C29H24FN5O7S
• Molecular Weight: 605.60 g/mol
• Exact Mass: 605.14
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(furan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione
• SMILES: O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nc(CS(=O)(=O)Cc4ccco4)no3)ccc(F)c12
• InChI: InChI=1S/C29H24FN5O7S/c30-22-9-8-20(27-32-23(33-42-27)17-43(39,40)16-19-7-4-14-41-19)25-24(22)21(15-31-25)26(36)29(38)35-12-10-34(11-13-35)28(37)18-5-2-1-3-6-18/h1-9,14-15,31H,10-13,16-17H2
• InChIKey: IVPVLQKAFNZTQR-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 159.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.60
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(furan-2-ylmethylsulfonylmethyl)-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-(furan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione (CID 508004) is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(furan-2-ylmethylsulfonylmethyl)-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-(furan-2-ylmethylsulfonylmethyl)-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-(furan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nc(CS(=O)(=O)Cc4ccco4)no3)ccc(F)c12.

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

The InChIKey is IVPVLQKAFNZTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O7S/c30-22-9-8-20(27-32-23(33-42-27)17-43(39,40)16-19-7-4-14-41-19)25-24(22)21(15-31-25)26(36)29(38)35-12-10-34(11-13-35)28(37)18-5-2-1-3-6-18/h1-9,14-15,31H,10-13,16-17H2.

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

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(furan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 605.60 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[3-(furan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 508004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).