methyl (4R)-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

C30H26BrNO5 — CID 98075181

About methyl (4R)-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

methyl (4R)-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 98075181) has the molecular formula C30H26BrNO5 and a molecular weight of 560.44 g/mol. Its IUPAC name is methyl (4R)-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
• PubChem CID: 98075181
• Molecular Formula: C30H26BrNO5
• Molecular Weight: 560.44 g/mol
• Exact Mass: 559.10
• IUPAC Name: methyl (4R)-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-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)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C30H26BrNO5/c1-4-36-23-15-19(14-22(31)29(23)37-16-18-10-6-5-7-11-18)25-24(30(34)35-3)17(2)32-27-20-12-8-9-13-21(20)28(33)26(25)27/h5-15,25,32H,4,16H2,1-3H3/t25-/m0/s1
• InChIKey: PGDYFEWJRFZBDO-VWLOTQADSA-N
• XLogP: 6.17
• 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	560.44
LogP ≤ 5	6.17
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-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

The IUPAC name of methyl (4R)-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 98075181) is methyl (4R)-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

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

The canonical SMILES for methyl (4R)-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-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)cc(Br)c1OCc1ccccc1.

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

The InChIKey is PGDYFEWJRFZBDO-VWLOTQADSA-N. The full InChI is InChI=1S/C30H26BrNO5/c1-4-36-23-15-19(14-22(31)29(23)37-16-18-10-6-5-7-11-18)25-24(30(34)35-3)17(2)32-27-20-12-8-9-13-21(20)28(33)26(25)27/h5-15,25,32H,4,16H2,1-3H3/t25-/m0/s1.

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

methyl (4R)-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 560.44 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 98075181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).