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

C30H19BrCl3N3O4 — CID 126402138

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

[2-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126402138) has the molecular formula C30H19BrCl3N3O4 and a molecular weight of 671.76 g/mol. Its IUPAC name is [2-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• PubChem CID: 126402138
• Molecular Formula: C30H19BrCl3N3O4
• Molecular Weight: 671.76 g/mol
• Exact Mass: 668.96
• IUPAC Name: [2-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• SMILES: COc1ccc(Br)c2c(-c3ccccc3Cl)c(C(=O)NN=Cc3ccccc3OC(=O)c3ccc(Cl)cc3Cl)[nH]c12
• InChI: InChI=1S/C30H19BrCl3N3O4/c1-40-24-13-12-20(31)26-25(18-7-3-4-8-21(18)33)28(36-27(24)26)29(38)37-35-15-16-6-2-5-9-23(16)41-30(39)19-11-10-17(32)14-22(19)34/h2-15,36H,1H3,(H,37,38)
• InChIKey: LPPLFPSJKNNMDB-UHFFFAOYSA-N
• XLogP: 8.55
• 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	671.76
LogP ≤ 5	8.55
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-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The IUPAC name of [2-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126402138) is [2-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

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

The canonical SMILES for [2-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is COc1ccc(Br)c2c(-c3ccccc3Cl)c(C(=O)NN=Cc3ccccc3OC(=O)c3ccc(Cl)cc3Cl)[nH]c12.

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

The InChIKey is LPPLFPSJKNNMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BrCl3N3O4/c1-40-24-13-12-20(31)26-25(18-7-3-4-8-21(18)33)28(36-27(24)26)29(38)37-35-15-16-6-2-5-9-23(16)41-30(39)19-11-10-17(32)14-22(19)34/h2-15,36H,1H3,(H,37,38).

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

[2-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 671.76 g/mol, XLogP of 8.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[4-bromo-3-(2-chlorophenyl)-7-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126402138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).