3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3-thiazol-2-yl)-1H-indole-7-carboxamide

C25H20FN5O4S — CID 507919

About 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3-thiazol-2-yl)-1H-indole-7-carboxamide

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3-thiazol-2-yl)-1H-indole-7-carboxamide (PubChem CID 507919) has the molecular formula C25H20FN5O4S and a molecular weight of 505.53 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3-thiazol-2-yl)-1H-indole-7-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3-thiazol-2-yl)-1H-indole-7-carboxamide
• PubChem CID: 507919
• Molecular Formula: C25H20FN5O4S
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.12
• IUPAC Name: 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3-thiazol-2-yl)-1H-indole-7-carboxamide
• SMILES: O=C(Nc1nccs1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
• InChI: InChI=1S/C25H20FN5O4S/c26-18-7-6-16(22(33)29-25-27-8-13-36-25)20-19(18)17(14-28-20)21(32)24(35)31-11-9-30(10-12-31)23(34)15-4-2-1-3-5-15/h1-8,13-14,28H,9-12H2,(H,27,29,33)
• InChIKey: WLNDGPAAYPIAQM-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 115.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3-thiazol-2-yl)-1H-indole-7-carboxamide?

The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3-thiazol-2-yl)-1H-indole-7-carboxamide (CID 507919) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3-thiazol-2-yl)-1H-indole-7-carboxamide.

What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3-thiazol-2-yl)-1H-indole-7-carboxamide?

The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3-thiazol-2-yl)-1H-indole-7-carboxamide is O=C(Nc1nccs1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.

What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3-thiazol-2-yl)-1H-indole-7-carboxamide?

The InChIKey is WLNDGPAAYPIAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O4S/c26-18-7-6-16(22(33)29-25-27-8-13-36-25)20-19(18)17(14-28-20)21(32)24(35)31-11-9-30(10-12-31)23(34)15-4-2-1-3-5-15/h1-8,13-14,28H,9-12H2,(H,27,29,33).

What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3-thiazol-2-yl)-1H-indole-7-carboxamide?

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3-thiazol-2-yl)-1H-indole-7-carboxamide has a molecular weight of 505.53 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3-thiazol-2-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 507919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).