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

C30H19Br3ClN3O4 — CID 126399331

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

[2,4-dibromo-6-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 126399331) has the molecular formula C30H19Br3ClN3O4 and a molecular weight of 760.66 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
• PubChem CID: 126399331
• Molecular Formula: C30H19Br3ClN3O4
• Molecular Weight: 760.66 g/mol
• Exact Mass: 756.86
• IUPAC Name: [2,4-dibromo-6-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
• SMILES: COc1ccc(Br)c2c(-c3ccccc3Cl)c(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccccc3)[nH]c12
• InChI: InChI=1S/C30H19Br3ClN3O4/c1-40-23-12-11-20(32)25-24(19-9-5-6-10-22(19)34)27(36-26(23)25)29(38)37-35-15-17-13-18(31)14-21(33)28(17)41-30(39)16-7-3-2-4-8-16/h2-15,36H,1H3,(H,37,38)
• InChIKey: FVUBGGKNPQONFM-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.66
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate?

The IUPAC name of [2,4-dibromo-6-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate (CID 126399331) is [2,4-dibromo-6-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate.

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

The canonical SMILES for [2,4-dibromo-6-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate is COc1ccc(Br)c2c(-c3ccccc3Cl)c(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccccc3)[nH]c12.

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

The InChIKey is FVUBGGKNPQONFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19Br3ClN3O4/c1-40-23-12-11-20(32)25-24(19-9-5-6-10-22(19)34)27(36-26(23)25)29(38)37-35-15-17-13-18(31)14-21(33)28(17)41-30(39)16-7-3-2-4-8-16/h2-15,36H,1H3,(H,37,38).

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

[2,4-dibromo-6-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 760.66 g/mol, XLogP of 8.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 126399331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).