methyl 4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

C28H21BrClNO4 — CID 2891002

About methyl 4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

methyl 4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 2891002) has the molecular formula C28H21BrClNO4 and a molecular weight of 550.84 g/mol. Its IUPAC name is methyl 4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
• PubChem CID: 2891002
• Molecular Formula: C28H21BrClNO4
• Molecular Weight: 550.84 g/mol
• Exact Mass: 549.03
• IUPAC Name: methyl 4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-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(OCc2ccc(Br)cc2)c(Cl)c1
• InChI: InChI=1S/C28H21BrClNO4/c1-15-23(28(33)34-2)24(25-26(31-15)19-5-3-4-6-20(19)27(25)32)17-9-12-22(21(30)13-17)35-14-16-7-10-18(29)11-8-16/h3-13,24,31H,14H2,1-2H3
• InChIKey: WCDDWXOCFUNKSX-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.84
LogP ≤ 5	6.42
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-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

The IUPAC name of methyl 4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 2891002) is methyl 4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-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(OCc2ccc(Br)cc2)c(Cl)c1.

What is the InChIKey of methyl 4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

The InChIKey is WCDDWXOCFUNKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrClNO4/c1-15-23(28(33)34-2)24(25-26(31-15)19-5-3-4-6-20(19)27(25)32)17-9-12-22(21(30)13-17)35-14-16-7-10-18(29)11-8-16/h3-13,24,31H,14H2,1-2H3.

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

methyl 4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 550.84 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 2891002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).