methyl 4-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

C24H22ClNO5 — CID 5112467

About methyl 4-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

methyl 4-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 5112467) has the molecular formula C24H22ClNO5 and a molecular weight of 439.90 g/mol. Its IUPAC name is methyl 4-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
• PubChem CID: 5112467
• Molecular Formula: C24H22ClNO5
• Molecular Weight: 439.90 g/mol
• Exact Mass: 439.12
• IUPAC Name: methyl 4-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
• SMILES: CCOc1c(Cl)cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC
• InChI: InChI=1S/C24H22ClNO5/c1-5-31-23-16(25)10-13(11-17(23)29-3)19-18(24(28)30-4)12(2)26-21-14-8-6-7-9-15(14)22(27)20(19)21/h6-11,19,26H,5H2,1-4H3
• InChIKey: LETGTDYUZCSRFB-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.90
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

The IUPAC name of methyl 4-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 5112467) is methyl 4-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 4-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is CCOc1c(Cl)cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC.

What is the InChIKey of methyl 4-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

The InChIKey is LETGTDYUZCSRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO5/c1-5-31-23-16(25)10-13(11-17(23)29-3)19-18(24(28)30-4)12(2)26-21-14-8-6-7-9-15(14)22(27)20(19)21/h6-11,19,26H,5H2,1-4H3.

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

methyl 4-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 439.90 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 5112467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).