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

C29H17Br2ClIN3O3 — CID 126399776

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

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 126399776) has the molecular formula C29H17Br2ClIN3O3 and a molecular weight of 777.64 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
• PubChem CID: 126399776
• Molecular Formula: C29H17Br2ClIN3O3
• Molecular Weight: 777.64 g/mol
• Exact Mass: 774.84
• IUPAC Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
• SMILES: O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2ccc(I)cc2c1-c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C29H17Br2ClIN3O3/c30-18-12-17(27(22(31)13-18)39-29(38)16-6-2-1-3-7-16)15-34-36-28(37)26-25(20-8-4-5-9-23(20)32)21-14-19(33)10-11-24(21)35-26/h1-15,35H,(H,36,37)
• InChIKey: LIKHNQAENLIMDQ-UHFFFAOYSA-N
• XLogP: 8.60
• 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	777.64
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate?

The IUPAC name of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate (CID 126399776) is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate.

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

The canonical SMILES for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate is O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2ccc(I)cc2c1-c1ccccc1Cl)c1ccccc1.

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

The InChIKey is LIKHNQAENLIMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Br2ClIN3O3/c30-18-12-17(27(22(31)13-18)39-29(38)16-6-2-1-3-7-16)15-34-36-28(37)26-25(20-8-4-5-9-23(20)32)21-14-19(33)10-11-24(21)35-26/h1-15,35H,(H,36,37).

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

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 777.64 g/mol, XLogP of 8.60, 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-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 126399776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).