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

C30H26ClNO5 — CID 51420451

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

methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 51420451) has the molecular formula C30H26ClNO5 and a molecular weight of 515.99 g/mol. Its IUPAC name is methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
• PubChem CID: 51420451
• Molecular Formula: C30H26ClNO5
• Molecular Weight: 515.99 g/mol
• Exact Mass: 515.15
• IUPAC Name: methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
• SMILES: CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C30H26ClNO5/c1-4-36-24-15-19(11-14-23(24)37-16-18-9-12-20(31)13-10-18)26-25(30(34)35-3)17(2)32-28-21-7-5-6-8-22(21)29(33)27(26)28/h5-15,26,32H,4,16H2,1-3H3/t26-/m0/s1
• InChIKey: QHEZJTOSHBNHIL-SANMLTNESA-N
• XLogP: 6.06
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.99
LogP ≤ 5	6.06
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 (4R)-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

The IUPAC name of methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 51420451) is methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

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

The canonical SMILES for methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is QHEZJTOSHBNHIL-SANMLTNESA-N. The full InChI is InChI=1S/C30H26ClNO5/c1-4-36-24-15-19(11-14-23(24)37-16-18-9-12-20(31)13-10-18)26-25(30(34)35-3)17(2)32-28-21-7-5-6-8-22(21)29(33)27(26)28/h5-15,26,32H,4,16H2,1-3H3/t26-/m0/s1.

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

methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 515.99 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 51420451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).