[2,4-dibromo-6-[[(7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C28H19Br2N3O5 — CID 126400916

About [2,4-dibromo-6-[[(7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[2,4-dibromo-6-[[(7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 126400916) has the molecular formula C28H19Br2N3O5 and a molecular weight of 637.28 g/mol. Its IUPAC name is [2,4-dibromo-6-[[(7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[(7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
• PubChem CID: 126400916
• Molecular Formula: C28H19Br2N3O5
• Molecular Weight: 637.28 g/mol
• Exact Mass: 634.97
• IUPAC Name: [2,4-dibromo-6-[[(7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
• SMILES: COc1cccc2c(-c3ccccc3)c(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccco3)[nH]c12
• InChI: InChI=1S/C28H19Br2N3O5/c1-36-21-10-5-9-19-23(16-7-3-2-4-8-16)25(32-24(19)21)27(34)33-31-15-17-13-18(29)14-20(30)26(17)38-28(35)22-11-6-12-37-22/h2-15,32H,1H3,(H,33,34)
• InChIKey: YAGXFUFCJAIMEW-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.28
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[(7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The IUPAC name of [2,4-dibromo-6-[[(7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 126400916) is [2,4-dibromo-6-[[(7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

What is the SMILES notation for [2,4-dibromo-6-[[(7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The canonical SMILES for [2,4-dibromo-6-[[(7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is COc1cccc2c(-c3ccccc3)c(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccco3)[nH]c12.

What is the InChIKey of [2,4-dibromo-6-[[(7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The InChIKey is YAGXFUFCJAIMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Br2N3O5/c1-36-21-10-5-9-19-23(16-7-3-2-4-8-16)25(32-24(19)21)27(34)33-31-15-17-13-18(29)14-20(30)26(17)38-28(35)22-11-6-12-37-22/h2-15,32H,1H3,(H,33,34).

What are the key properties of [2,4-dibromo-6-[[(7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

[2,4-dibromo-6-[[(7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 637.28 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[(7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 126400916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).