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

C31H22Br2ClN3O5 — CID 126399111

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

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 126399111) has the molecular formula C31H22Br2ClN3O5 and a molecular weight of 711.79 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
• PubChem CID: 126399111
• Molecular Formula: C31H22Br2ClN3O5
• Molecular Weight: 711.79 g/mol
• Exact Mass: 708.96
• IUPAC Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
• SMILES: COc1ccc(OC)c2c(-c3ccccc3Cl)c(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccccc3)[nH]c12
• InChI: InChI=1S/C31H22Br2ClN3O5/c1-40-23-12-13-24(41-2)27-26(23)25(20-10-6-7-11-22(20)34)28(36-27)30(38)37-35-16-18-14-19(32)15-21(33)29(18)42-31(39)17-8-4-3-5-9-17/h3-16,36H,1-2H3,(H,37,38)
• InChIKey: CGKNPWDDSULAEB-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.79
LogP ≤ 5	8.01
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)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate?

The IUPAC name of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate (CID 126399111) is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate.

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

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

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

The InChIKey is CGKNPWDDSULAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Br2ClN3O5/c1-40-23-12-13-24(41-2)27-26(23)25(20-10-6-7-11-22(20)34)28(36-27)30(38)37-35-16-18-14-19(32)15-21(33)29(18)42-31(39)17-8-4-3-5-9-17/h3-16,36H,1-2H3,(H,37,38).

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

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 711.79 g/mol, XLogP of 8.01, 8 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)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 126399111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).