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

C29H23ClFNO5 — CID 3138707

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

methyl 4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 3138707) has the molecular formula C29H23ClFNO5 and a molecular weight of 519.96 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
• PubChem CID: 3138707
• Molecular Formula: C29H23ClFNO5
• Molecular Weight: 519.96 g/mol
• Exact Mass: 519.12
• IUPAC Name: methyl 4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cc(Cl)c(OCc2cccc(F)c2)c(OC)c1
• InChI: InChI=1S/C29H23ClFNO5/c1-15-23(29(34)36-3)24(25-26(32-15)19-9-4-5-10-20(19)27(25)33)17-12-21(30)28(22(13-17)35-2)37-14-16-7-6-8-18(31)11-16/h4-13,24,32H,14H2,1-3H3
• InChIKey: NJEPNECKARDOEI-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.96
LogP ≤ 5	5.81
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-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

The IUPAC name of methyl 4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 3138707) is methyl 4-[3-chloro-4-[(3-fluorophenyl)methoxy]-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-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

The canonical SMILES for methyl 4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cc(Cl)c(OCc2cccc(F)c2)c(OC)c1.

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

The InChIKey is NJEPNECKARDOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFNO5/c1-15-23(29(34)36-3)24(25-26(32-15)19-9-4-5-10-20(19)27(25)33)17-12-21(30)28(22(13-17)35-2)37-14-16-7-6-8-18(31)11-16/h4-13,24,32H,14H2,1-3H3.

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

methyl 4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 519.96 g/mol, XLogP of 5.81, 6 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-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 3138707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).