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

C33H20Br2ClN3O3 — CID 126399690

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

[2,4-dibromo-6-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 126399690) has the molecular formula C33H20Br2ClN3O3 and a molecular weight of 701.80 g/mol. Its IUPAC name is [2,4-dibromo-6-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
• PubChem CID: 126399690
• Molecular Formula: C33H20Br2ClN3O3
• Molecular Weight: 701.80 g/mol
• Exact Mass: 698.96
• IUPAC Name: [2,4-dibromo-6-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
• SMILES: O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(ccc3ccccc32)c1-c1ccccc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C33H20Br2ClN3O3/c34-23-16-22(31(27(35)17-23)42-33(41)21-10-13-24(36)14-11-21)18-37-39-32(40)30-28(20-7-2-1-3-8-20)26-15-12-19-6-4-5-9-25(19)29(26)38-30/h1-18,38H,(H,39,40)
• InChIKey: KJODWLBTHOEHDC-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.80
LogP ≤ 5	9.15
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-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?

The IUPAC name of [2,4-dibromo-6-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 126399690) is [2,4-dibromo-6-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

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

The canonical SMILES for [2,4-dibromo-6-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(ccc3ccccc32)c1-c1ccccc1)c1ccc(Cl)cc1.

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

The InChIKey is KJODWLBTHOEHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20Br2ClN3O3/c34-23-16-22(31(27(35)17-23)42-33(41)21-10-13-24(36)14-11-21)18-37-39-32(40)30-28(20-7-2-1-3-8-20)26-15-12-19-6-4-5-9-25(19)29(26)38-30/h1-18,38H,(H,39,40).

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

[2,4-dibromo-6-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 701.80 g/mol, XLogP of 9.15, 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-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 126399690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).