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

C24H21FN6O4 — CID 507941

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylamino)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione
SMILESCNc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1
InChIInChI=1S/C24H21FN6O4/c1-26-24-28-21(29-35-24)15-7-8-17(25)18-16(13-27-19(15)18)20(32)23(34)31-11-9-30(10-12-31)22(33)14-5-3-2-4-6-14/h2-8,13,27H,9-12H2,1H3,(H,26,28,29)
InChIKeyCGDYVPRNOHKHKT-UHFFFAOYSA-N
MW476.47 g/mol
LogP2.57
Rot. Bonds5

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

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylamino)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 507941) has the molecular formula C24H21FN6O4 and a molecular weight of 476.47 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylamino)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylamino)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione
PubChem CID507941
Molecular FormulaC24H21FN6O4
Molecular Weight476.47 g/mol
Exact Mass476.16
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylamino)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione
SMILESCNc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1
InChIInChI=1S/C24H21FN6O4/c1-26-24-28-21(29-35-24)15-7-8-17(25)18-16(13-27-19(15)18)20(32)23(34)31-11-9-30(10-12-31)22(33)14-5-3-2-4-6-14/h2-8,13,27H,9-12H2,1H3,(H,26,28,29)
InChIKeyCGDYVPRNOHKHKT-UHFFFAOYSA-N
XLogP2.57
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylamino)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylamino)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione (CID 507941) is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylamino)-1,2,4-oxadiazol-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-[5-(methylamino)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylamino)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione is CNc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylamino)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione?
The InChIKey is CGDYVPRNOHKHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O4/c1-26-24-28-21(29-35-24)15-7-8-17(25)18-16(13-27-19(15)18)20(32)23(34)31-11-9-30(10-12-31)22(33)14-5-3-2-4-6-14/h2-8,13,27H,9-12H2,1H3,(H,26,28,29).
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylamino)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylamino)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 476.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-[5-(methylamino)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 507941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).