2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-(6-bromo-2-pyridinyl)ethanone

C27H24BrN5O3 — CID 153000830

About 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-(6-bromo-2-pyridinyl)ethanone

2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-(6-bromo-2-pyridinyl)ethanone (PubChem CID 153000830) has the molecular formula C27H24BrN5O3 and a molecular weight of 546.43 g/mol. Its IUPAC name is 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-(6-bromo-2-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-(6-bromo-2-pyridinyl)ethanone
• PubChem CID: 153000830
• Molecular Formula: C27H24BrN5O3
• Molecular Weight: 546.43 g/mol
• Exact Mass: 545.11
• IUPAC Name: 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-(6-bromo-2-pyridinyl)ethanone
• SMILES: O=C(Cc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc(Br)n1
• InChI: InChI=1S/C27H24BrN5O3/c28-25-8-4-7-23(29-25)24(34)16-19-9-10-22-21(15-19)17-33(30-22)18-26(35)31-11-13-32(14-12-31)27(36)20-5-2-1-3-6-20/h1-10,15,17H,11-14,16,18H2
• InChIKey: UYCYWYFRCUWZJG-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 88.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.43
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-(6-bromo-2-pyridinyl)ethanone?

The IUPAC name of 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-(6-bromo-2-pyridinyl)ethanone (CID 153000830) is 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-(6-bromo-2-pyridinyl)ethanone.

What is the SMILES notation for 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-(6-bromo-2-pyridinyl)ethanone?

The canonical SMILES for 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-(6-bromo-2-pyridinyl)ethanone is O=C(Cc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc(Br)n1.

What is the InChIKey of 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-(6-bromo-2-pyridinyl)ethanone?

The InChIKey is UYCYWYFRCUWZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN5O3/c28-25-8-4-7-23(29-25)24(34)16-19-9-10-22-21(15-19)17-33(30-22)18-26(35)31-11-13-32(14-12-31)27(36)20-5-2-1-3-6-20/h1-10,15,17H,11-14,16,18H2.

What are the key properties of 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-(6-bromo-2-pyridinyl)ethanone?

2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-(6-bromo-2-pyridinyl)ethanone has a molecular weight of 546.43 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-(6-bromo-2-pyridinyl)ethanone is sourced from PubChem (CID 153000830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).