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

C29H16Br3Cl2N3O3 — CID 126399223

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

[2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126399223) has the molecular formula C29H16Br3Cl2N3O3 and a molecular weight of 765.08 g/mol. Its IUPAC name is [2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• PubChem CID: 126399223
• Molecular Formula: C29H16Br3Cl2N3O3
• Molecular Weight: 765.08 g/mol
• Exact Mass: 760.81
• IUPAC Name: [2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• SMILES: O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(Br)cccc2c1-c1ccccc1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H16Br3Cl2N3O3/c30-17-11-16(27(22(32)12-17)40-29(39)19-10-9-18(33)13-23(19)34)14-35-37-28(38)26-24(15-5-2-1-3-6-15)20-7-4-8-21(31)25(20)36-26/h1-14,36H,(H,37,38)
• InChIKey: DOBJXKDYNUEAPX-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.08
LogP ≤ 5	9.41
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-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The IUPAC name of [2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126399223) is [2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

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

The canonical SMILES for [2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(Br)cccc2c1-c1ccccc1)c1ccc(Cl)cc1Cl.

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

The InChIKey is DOBJXKDYNUEAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16Br3Cl2N3O3/c30-17-11-16(27(22(32)12-17)40-29(39)19-10-9-18(33)13-23(19)34)14-35-37-28(38)26-24(15-5-2-1-3-6-15)20-7-4-8-21(31)25(20)36-26/h1-14,36H,(H,37,38).

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

[2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 765.08 g/mol, XLogP of 9.41, 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-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126399223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).