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

C26H28N4O5 — CID 123838953

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

tert-butyl 4-[[6-hydroxy-3-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate (PubChem CID 123838953) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is tert-butyl 4-[[6-hydroxy-3-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-hydroxy-3-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 123838953
• Molecular Formula: C26H28N4O5
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.21
• IUPAC Name: tert-butyl 4-[[6-hydroxy-3-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2c(O)ccc3c2OC(=Cc2c[nH]c4ncccc24)C3=O)CC1
• InChI: InChI=1S/C26H28N4O5/c1-26(2,3)35-25(33)30-11-9-29(10-12-30)15-19-20(31)7-6-18-22(32)21(34-23(18)19)13-16-14-28-24-17(16)5-4-8-27-24/h4-8,13-14,31H,9-12,15H2,1-3H3,(H,27,28)
• InChIKey: FBDBUURXYBNZNB-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 107.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	3.94
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-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-hydroxy-3-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate (CID 123838953) is tert-butyl 4-[[6-hydroxy-3-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[6-hydroxy-3-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2c(O)ccc3c2OC(=Cc2c[nH]c4ncccc24)C3=O)CC1.

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

The InChIKey is FBDBUURXYBNZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-26(2,3)35-25(33)30-11-9-29(10-12-30)15-19-20(31)7-6-18-22(32)21(34-23(18)19)13-16-14-28-24-17(16)5-4-8-27-24/h4-8,13-14,31H,9-12,15H2,1-3H3,(H,27,28).

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

tert-butyl 4-[[6-hydroxy-3-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 3.94, 3 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-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123838953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).