methyl 4-[5-(2,4-dichlorophenyl)furan-2-yl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

C25H17Cl2NO4 — CID 3138678

About methyl 4-[5-(2,4-dichlorophenyl)furan-2-yl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

methyl 4-[5-(2,4-dichlorophenyl)furan-2-yl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 3138678) has the molecular formula C25H17Cl2NO4 and a molecular weight of 466.32 g/mol. Its IUPAC name is methyl 4-[5-(2,4-dichlorophenyl)furan-2-yl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[5-(2,4-dichlorophenyl)furan-2-yl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
• PubChem CID: 3138678
• Molecular Formula: C25H17Cl2NO4
• Molecular Weight: 466.32 g/mol
• Exact Mass: 465.05
• IUPAC Name: methyl 4-[5-(2,4-dichlorophenyl)furan-2-yl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(Cl)cc2Cl)o1
• InChI: InChI=1S/C25H17Cl2NO4/c1-12-20(25(30)31-2)21(22-23(28-12)14-5-3-4-6-15(14)24(22)29)19-10-9-18(32-19)16-8-7-13(26)11-17(16)27/h3-11,21,28H,1-2H3
• InChIKey: VBLHFBXUYLZRET-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.32
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dhp_keto_A(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(2,4-dichlorophenyl)furan-2-yl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

The IUPAC name of methyl 4-[5-(2,4-dichlorophenyl)furan-2-yl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 3138678) is methyl 4-[5-(2,4-dichlorophenyl)furan-2-yl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

What is the SMILES notation for methyl 4-[5-(2,4-dichlorophenyl)furan-2-yl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

The canonical SMILES for methyl 4-[5-(2,4-dichlorophenyl)furan-2-yl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(Cl)cc2Cl)o1.

What is the InChIKey of methyl 4-[5-(2,4-dichlorophenyl)furan-2-yl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

The InChIKey is VBLHFBXUYLZRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2NO4/c1-12-20(25(30)31-2)21(22-23(28-12)14-5-3-4-6-15(14)24(22)29)19-10-9-18(32-19)16-8-7-13(26)11-17(16)27/h3-11,21,28H,1-2H3.

What are the key properties of methyl 4-[5-(2,4-dichlorophenyl)furan-2-yl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

methyl 4-[5-(2,4-dichlorophenyl)furan-2-yl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 466.32 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-(2,4-dichlorophenyl)furan-2-yl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 3138678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).