[2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C29H17BrCl3N3O3 — CID 126402032

About [2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126402032) has the molecular formula C29H17BrCl3N3O3 and a molecular weight of 641.74 g/mol. Its IUPAC name is [2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• PubChem CID: 126402032
• Molecular Formula: C29H17BrCl3N3O3
• Molecular Weight: 641.74 g/mol
• Exact Mass: 638.95
• IUPAC Name: [2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• SMILES: O=C(Oc1ccccc1C=NNC(=O)c1[nH]c2c(Cl)cc(Br)cc2c1-c1ccccc1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H17BrCl3N3O3/c30-18-12-21-25(16-6-2-1-3-7-16)27(35-26(21)23(33)13-18)28(37)36-34-15-17-8-4-5-9-24(17)39-29(38)20-11-10-19(31)14-22(20)32/h1-15,35H,(H,36,37)
• InChIKey: KJOSQYHBHKHGBT-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.74
LogP ≤ 5	8.54
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-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The IUPAC name of [2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126402032) is [2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

What is the SMILES notation for [2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The canonical SMILES for [2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is O=C(Oc1ccccc1C=NNC(=O)c1[nH]c2c(Cl)cc(Br)cc2c1-c1ccccc1)c1ccc(Cl)cc1Cl.

What is the InChIKey of [2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The InChIKey is KJOSQYHBHKHGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17BrCl3N3O3/c30-18-12-21-25(16-6-2-1-3-7-16)27(35-26(21)23(33)13-18)28(37)36-34-15-17-8-4-5-9-24(17)39-29(38)20-11-10-19(31)14-22(20)32/h1-15,35H,(H,36,37).

What are the key properties of [2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

[2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 641.74 g/mol, XLogP of 8.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126402032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).