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

C25H24BrNO5 — CID 1283999

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

ethyl (4S)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 1283999) has the molecular formula C25H24BrNO5 and a molecular weight of 498.37 g/mol. Its IUPAC name is ethyl (4S)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
• PubChem CID: 1283999
• Molecular Formula: C25H24BrNO5
• Molecular Weight: 498.37 g/mol
• Exact Mass: 497.08
• IUPAC Name: ethyl (4S)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(OCC)c(OC)c1
• InChI: InChI=1S/C25H24BrNO5/c1-5-31-24-17(26)11-14(12-18(24)30-4)20-19(25(29)32-6-2)13(3)27-22-15-9-7-8-10-16(15)23(28)21(20)22/h7-12,20,27H,5-6H2,1-4H3/t20-/m1/s1
• InChIKey: KDCCEXFJAZJCMQ-HXUWFJFHSA-N
• XLogP: 4.99
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.37
LogP ≤ 5	4.99
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 ethyl (4S)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

The IUPAC name of ethyl (4S)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 1283999) is ethyl (4S)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl (4S)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(OCC)c(OC)c1.

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

The InChIKey is KDCCEXFJAZJCMQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H24BrNO5/c1-5-31-24-17(26)11-14(12-18(24)30-4)20-19(25(29)32-6-2)13(3)27-22-15-9-7-8-10-16(15)23(28)21(20)22/h7-12,20,27H,5-6H2,1-4H3/t20-/m1/s1.

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

ethyl (4S)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 498.37 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 1283999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).