[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate

C33H25Br2ClFN3O5 — CID 126399275

About [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate (PubChem CID 126399275) has the molecular formula C33H25Br2ClFN3O5 and a molecular weight of 757.84 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
• PubChem CID: 126399275
• Molecular Formula: C33H25Br2ClFN3O5
• Molecular Weight: 757.84 g/mol
• Exact Mass: 754.98
• IUPAC Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
• SMILES: CCOc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3ccc(F)cc3c2-c2ccccc2Cl)cc1OCC
• InChI: InChI=1S/C33H25Br2ClFN3O5/c1-3-43-27-12-9-18(14-28(27)44-4-2)33(42)45-31-19(13-20(34)15-24(31)35)17-38-40-32(41)30-29(22-7-5-6-8-25(22)36)23-16-21(37)10-11-26(23)39-30/h5-17,39H,3-4H2,1-2H3,(H,40,41)
• InChIKey: FFQKCVSRBFEJIY-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.84
LogP ≤ 5	8.93
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-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate?

The IUPAC name of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate (CID 126399275) is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate.

What is the SMILES notation for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate?

The canonical SMILES for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3ccc(F)cc3c2-c2ccccc2Cl)cc1OCC.

What is the InChIKey of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate?

The InChIKey is FFQKCVSRBFEJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25Br2ClFN3O5/c1-3-43-27-12-9-18(14-28(27)44-4-2)33(42)45-31-19(13-20(34)15-24(31)35)17-38-40-32(41)30-29(22-7-5-6-8-25(22)36)23-16-21(37)10-11-26(23)39-30/h5-17,39H,3-4H2,1-2H3,(H,40,41).

What are the key properties of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate?

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate has a molecular weight of 757.84 g/mol, XLogP of 8.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate is sourced from PubChem (CID 126399275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).