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

C30H19Br3ClN3O3 — CID 126399546

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

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 126399546) has the molecular formula C30H19Br3ClN3O3 and a molecular weight of 744.67 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
• PubChem CID: 126399546
• Molecular Formula: C30H19Br3ClN3O3
• Molecular Weight: 744.67 g/mol
• Exact Mass: 740.87
• IUPAC Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
• SMILES: Cc1ccc2[nH]c(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccc(Br)cc3)c(-c3ccccc3Cl)c2c1
• InChI: InChI=1S/C30H19Br3ClN3O3/c1-16-6-11-25-22(12-16)26(21-4-2-3-5-24(21)34)27(36-25)29(38)37-35-15-18-13-20(32)14-23(33)28(18)40-30(39)17-7-9-19(31)10-8-17/h2-15,36H,1H3,(H,37,38)
• InChIKey: IRFZROBPPIMXSA-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.67
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

The IUPAC name of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 126399546) is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

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

The canonical SMILES for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is Cc1ccc2[nH]c(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccc(Br)cc3)c(-c3ccccc3Cl)c2c1.

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

The InChIKey is IRFZROBPPIMXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19Br3ClN3O3/c1-16-6-11-25-22(12-16)26(21-4-2-3-5-24(21)34)27(36-25)29(38)37-35-15-18-13-20(32)14-23(33)28(18)40-30(39)17-7-9-19(31)10-8-17/h2-15,36H,1H3,(H,37,38).

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

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 744.67 g/mol, XLogP of 9.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 126399546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).