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

C25H23FN6O4 — CID 507940

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(dimethylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione
SMILESCN(C)c1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1
InChIInChI=1S/C25H23FN6O4/c1-30(2)25-28-22(29-36-25)16-8-9-18(26)19-17(14-27-20(16)19)21(33)24(35)32-12-10-31(11-13-32)23(34)15-6-4-3-5-7-15/h3-9,14,27H,10-13H2,1-2H3
InChIKeyYGRFJUKCGPFRDM-UHFFFAOYSA-N
MW490.50 g/mol
LogP2.59
Rot. Bonds5

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

1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(dimethylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 507940) has the molecular formula C25H23FN6O4 and a molecular weight of 490.50 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(dimethylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(dimethylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione
PubChem CID507940
Molecular FormulaC25H23FN6O4
Molecular Weight490.50 g/mol
Exact Mass490.18
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(dimethylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione
SMILESCN(C)c1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1
InChIInChI=1S/C25H23FN6O4/c1-30(2)25-28-22(29-36-25)16-8-9-18(26)19-17(14-27-20(16)19)21(33)24(35)32-12-10-31(11-13-32)23(34)15-6-4-3-5-7-15/h3-9,14,27H,10-13H2,1-2H3
InChIKeyYGRFJUKCGPFRDM-UHFFFAOYSA-N
XLogP2.59
TPSA115.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
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-[7-[5-(dimethylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(dimethylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione (CID 507940) is 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(dimethylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(dimethylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(dimethylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione is CN(C)c1nc(-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-[7-[5-(dimethylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione?
The InChIKey is YGRFJUKCGPFRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O4/c1-30(2)25-28-22(29-36-25)16-8-9-18(26)19-17(14-27-20(16)19)21(33)24(35)32-12-10-31(11-13-32)23(34)15-6-4-3-5-7-15/h3-9,14,27H,10-13H2,1-2H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(dimethylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(dimethylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 490.50 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(dimethylamino)-1,2,4-oxadiazol-3-yl]-4-fluoro-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 507940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).