[2,4-dibromo-6-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C29H17Br2Cl2N3O3 — CID 126399243

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

[2,4-dibromo-6-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 126399243) has the molecular formula C29H17Br2Cl2N3O3 and a molecular weight of 686.19 g/mol. Its IUPAC name is [2,4-dibromo-6-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
• PubChem CID: 126399243
• Molecular Formula: C29H17Br2Cl2N3O3
• Molecular Weight: 686.19 g/mol
• Exact Mass: 682.90
• IUPAC Name: [2,4-dibromo-6-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
• SMILES: O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(Cl)cccc2c1-c1ccccc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H17Br2Cl2N3O3/c30-19-13-18(27(22(31)14-19)39-29(38)17-9-11-20(32)12-10-17)15-34-36-28(37)26-24(16-5-2-1-3-6-16)21-7-4-8-23(33)25(21)35-26/h1-15,35H,(H,36,37)
• InChIKey: DUNFFFAEOUQTLF-UHFFFAOYSA-N
• XLogP: 8.65
• 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	686.19
LogP ≤ 5	8.65
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-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?

The IUPAC name of [2,4-dibromo-6-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 126399243) is [2,4-dibromo-6-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

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

The canonical SMILES for [2,4-dibromo-6-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(Cl)cccc2c1-c1ccccc1)c1ccc(Cl)cc1.

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

The InChIKey is DUNFFFAEOUQTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Br2Cl2N3O3/c30-19-13-18(27(22(31)14-19)39-29(38)17-9-11-20(32)12-10-17)15-34-36-28(37)26-24(16-5-2-1-3-6-16)21-7-4-8-23(33)25(21)35-26/h1-15,35H,(H,36,37).

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

[2,4-dibromo-6-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 686.19 g/mol, XLogP of 8.65, 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-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 126399243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).