methyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridine-5-carboxylate

C25H21BrN4O3 — CID 19022756

About methyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridine-5-carboxylate

methyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 19022756) has the molecular formula C25H21BrN4O3 and a molecular weight of 505.37 g/mol. Its IUPAC name is methyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridine-5-carboxylate
• PubChem CID: 19022756
• Molecular Formula: C25H21BrN4O3
• Molecular Weight: 505.37 g/mol
• Exact Mass: 504.08
• IUPAC Name: methyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridine-5-carboxylate
• SMILES: CCc1nc2ccc(C(=O)OC)nc2n1Cc1ccc2oc(-c3ccccc3N)c(Br)c2c1
• InChI: InChI=1S/C25H21BrN4O3/c1-3-21-28-18-9-10-19(25(31)32-2)29-24(18)30(21)13-14-8-11-20-16(12-14)22(26)23(33-20)15-6-4-5-7-17(15)27/h4-12H,3,13,27H2,1-2H3
• InChIKey: POIVSMKEGNIRNX-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 96.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.37
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridine-5-carboxylate?

The IUPAC name of methyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridine-5-carboxylate (CID 19022756) is methyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridine-5-carboxylate.

What is the SMILES notation for methyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridine-5-carboxylate?

The canonical SMILES for methyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridine-5-carboxylate is CCc1nc2ccc(C(=O)OC)nc2n1Cc1ccc2oc(-c3ccccc3N)c(Br)c2c1.

What is the InChIKey of methyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridine-5-carboxylate?

The InChIKey is POIVSMKEGNIRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O3/c1-3-21-28-18-9-10-19(25(31)32-2)29-24(18)30(21)13-14-8-11-20-16(12-14)22(26)23(33-20)15-6-4-5-7-17(15)27/h4-12H,3,13,27H2,1-2H3.

What are the key properties of methyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridine-5-carboxylate?

methyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 505.37 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2-ethylimidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 19022756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).