methyl (4S)-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

C28H21BrN2O6 — CID 94862448

About methyl (4S)-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

methyl (4S)-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 94862448) has the molecular formula C28H21BrN2O6 and a molecular weight of 561.39 g/mol. Its IUPAC name is methyl (4S)-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
• PubChem CID: 94862448
• Molecular Formula: C28H21BrN2O6
• Molecular Weight: 561.39 g/mol
• Exact Mass: 560.06
• IUPAC Name: methyl (4S)-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H21BrN2O6/c1-15-23(28(33)36-2)24(25-26(30-15)19-8-3-4-9-20(19)27(25)32)21-13-17(29)10-11-22(21)37-14-16-6-5-7-18(12-16)31(34)35/h3-13,24,30H,14H2,1-2H3/t24-/m1/s1
• InChIKey: WZMASVLKSSRWMM-XMMPIXPASA-N
• XLogP: 5.68
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.39
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dhp_keto_A(9)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?

The IUPAC name of methyl (4S)-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 94862448) is methyl (4S)-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

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

The canonical SMILES for methyl (4S)-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is WZMASVLKSSRWMM-XMMPIXPASA-N. The full InChI is InChI=1S/C28H21BrN2O6/c1-15-23(28(33)36-2)24(25-26(30-15)19-8-3-4-9-20(19)27(25)32)21-13-17(29)10-11-22(21)37-14-16-6-5-7-18(12-16)31(34)35/h3-13,24,30H,14H2,1-2H3/t24-/m1/s1.

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

methyl (4S)-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 561.39 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 94862448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).