3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide;ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate

C53H47F2N11O9 — CID 159296087

About 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide;ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate

3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide;ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate (PubChem CID 159296087) has the molecular formula C53H47F2N11O9 and a molecular weight of 1020.02 g/mol. Its IUPAC name is 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide;ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide;ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate
• PubChem CID: 159296087
• Molecular Formula: C53H47F2N11O9
• Molecular Weight: 1020.02 g/mol
• Exact Mass: 1019.35
• IUPAC Name: 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide;ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1.CNC(=O)c1cc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1
• InChI: InChI=1S/C27H24FN5O5.C26H23FN6O4/c1-2-38-27(37)21-14-20(30-31-21)17-8-9-19(28)22-18(15-29-23(17)22)24(34)26(36)33-12-10-32(11-13-33)25(35)16-6-4-3-5-7-16;1-28-24(35)20-13-19(30-31-20)16-7-8-18(27)21-17(14-29-22(16)21)23(34)26(37)33-11-9-32(10-12-33)25(36)15-5-3-2-4-6-15/h3-9,14-15,29H,2,10-13H2,1H3,(H,30,31);2-8,13-14,29H,9-12H2,1H3,(H,28,35)(H,30,31)
• InChIKey: LASVPQSBOAIDMN-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 259.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.02
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide;ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate?

The IUPAC name of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide;ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate (CID 159296087) is 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide;ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate.

What is the SMILES notation for 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide;ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate?

The canonical SMILES for 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide;ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1.CNC(=O)c1cc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1.

What is the InChIKey of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide;ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate?

The InChIKey is LASVPQSBOAIDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O5.C26H23FN6O4/c1-2-38-27(37)21-14-20(30-31-21)17-8-9-19(28)22-18(15-29-23(17)22)24(34)26(36)33-12-10-32(11-13-33)25(35)16-6-4-3-5-7-16;1-28-24(35)20-13-19(30-31-20)16-7-8-18(27)21-17(14-29-22(16)21)23(34)26(37)33-11-9-32(10-12-33)25(36)15-5-3-2-4-6-15/h3-9,14-15,29H,2,10-13H2,1H3,(H,30,31);2-8,13-14,29H,9-12H2,1H3,(H,28,35)(H,30,31).

What are the key properties of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide;ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate?

3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide;ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate has a molecular weight of 1020.02 g/mol, XLogP of 5.27, 11 rotatable bonds, 5 hydrogen bond donors, and 11 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]-N-methyl-1H-pyrazole-5-carboxamide;ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 159296087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).