3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxamide

C24H19FN6O5 — CID 507910

IUPAC3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1
InChIInChI=1S/C24H19FN6O5/c25-16-7-6-14(21-28-22(20(26)33)36-29-21)18-17(16)15(12-27-18)19(32)24(35)31-10-8-30(9-11-31)23(34)13-4-2-1-3-5-13/h1-7,12,27H,8-11H2,(H2,26,33)
InChIKeyDWPTVNSJNDRQCG-UHFFFAOYSA-N
MW490.45 g/mol
LogP1.62
Rot. Bonds5

About 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxamide

3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 507910) has the molecular formula C24H19FN6O5 and a molecular weight of 490.45 g/mol. Its IUPAC name is 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID507910
Molecular FormulaC24H19FN6O5
Molecular Weight490.45 g/mol
Exact Mass490.14
IUPAC Name3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1
InChIInChI=1S/C24H19FN6O5/c25-16-7-6-14(21-28-22(20(26)33)36-29-21)18-17(16)15(12-27-18)19(32)24(35)31-10-8-30(9-11-31)23(34)13-4-2-1-3-5-13/h1-7,12,27H,8-11H2,(H2,26,33)
InChIKeyDWPTVNSJNDRQCG-UHFFFAOYSA-N
XLogP1.62
TPSA155.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507847
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-N-(4,5-dihydrothiazol-2-yl)-4-fluoro-1H-indole-7-carboxamide
CID 507857
N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507859
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(2-pyridyl)-1H-indole-7-carboxamide
CID 507860
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-fluoro-7-(1H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507867
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
CID 507868
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(1H-tetrazol-5-yl)-1H-indole-7-carboxamide
CID 507869
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507871
1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 507883
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507884
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507885
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methyl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507889

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxamide (CID 507910) is 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxamide is NC(=O)c1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)no1.
What is the InChIKey of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is DWPTVNSJNDRQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O5/c25-16-7-6-14(21-28-22(20(26)33)36-29-21)18-17(16)15(12-27-18)19(32)24(35)31-10-8-30(9-11-31)23(34)13-4-2-1-3-5-13/h1-7,12,27H,8-11H2,(H2,26,33).
What are the key properties of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxamide?
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 490.45 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 507910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).