methyl 3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxylate

C26H22FN5O6 — CID 507951

About methyl 3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxylate

methyl 3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 507951) has the molecular formula C26H22FN5O6 and a molecular weight of 519.49 g/mol. Its IUPAC name is methyl 3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxylate
• PubChem CID: 507951
• Molecular Formula: C26H22FN5O6
• Molecular Weight: 519.49 g/mol
• Exact Mass: 519.16
• IUPAC Name: methyl 3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxylate
• SMILES: COC(=O)c1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)no1
• InChI: InChI=1S/C26H22FN5O6/c1-14-13-31(24(34)15-6-4-3-5-7-15)10-11-32(14)25(35)21(33)17-12-28-20-16(8-9-18(27)19(17)20)22-29-23(38-30-22)26(36)37-2/h3-9,12,14,28H,10-11,13H2,1-2H3/t14-/m1/s1
• InChIKey: ZUKZUJSPWNMRIU-CQSZACIVSA-N
• XLogP: 2.70
• TPSA: 138.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.49
LogP ≤ 5	2.70
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 methyl 3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxylate?

The IUPAC name of methyl 3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxylate (CID 507951) is methyl 3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxylate.

What is the SMILES notation for methyl 3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxylate?

The canonical SMILES for methyl 3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxylate is COC(=O)c1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)no1.

What is the InChIKey of methyl 3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxylate?

The InChIKey is ZUKZUJSPWNMRIU-CQSZACIVSA-N. The full InChI is InChI=1S/C26H22FN5O6/c1-14-13-31(24(34)15-6-4-3-5-7-15)10-11-32(14)25(35)21(33)17-12-28-20-16(8-9-18(27)19(17)20)22-29-23(38-30-22)26(36)37-2/h3-9,12,14,28H,10-11,13H2,1-2H3/t14-/m1/s1.

What are the key properties of methyl 3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxylate?

methyl 3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 519.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 507951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).