tert-butyl 4-[[6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate

C32H32N4O5 — CID 123598665

About tert-butyl 4-[[6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate (PubChem CID 123598665) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is tert-butyl 4-[[6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 123598665
• Molecular Formula: C32H32N4O5
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.24
• IUPAC Name: tert-butyl 4-[[6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2c(O)ccc3c2OC(=Cc2c[nH]c4nc(-c5ccccc5)ccc24)C3=O)CC1
• InChI: InChI=1S/C32H32N4O5/c1-32(2,3)41-31(39)36-15-13-35(14-16-36)19-24-26(37)12-10-23-28(38)27(40-29(23)24)17-21-18-33-30-22(21)9-11-25(34-30)20-7-5-4-6-8-20/h4-12,17-18,37H,13-16,19H2,1-3H3,(H,33,34)
• InChIKey: JMPSZUIUBPRWTR-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 107.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate (CID 123598665) is tert-butyl 4-[[6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2c(O)ccc3c2OC(=Cc2c[nH]c4nc(-c5ccccc5)ccc24)C3=O)CC1.

What is the InChIKey of tert-butyl 4-[[6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?

The InChIKey is JMPSZUIUBPRWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5/c1-32(2,3)41-31(39)36-15-13-35(14-16-36)19-24-26(37)12-10-23-28(38)27(40-29(23)24)17-21-18-33-30-22(21)9-11-25(34-30)20-7-5-4-6-8-20/h4-12,17-18,37H,13-16,19H2,1-3H3,(H,33,34).

What are the key properties of tert-butyl 4-[[6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate has a molecular weight of 552.63 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-hydroxy-3-oxo-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123598665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).