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

C30H20Br2N4O5 — CID 126399034

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

[2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 126399034) has the molecular formula C30H20Br2N4O5 and a molecular weight of 676.32 g/mol. Its IUPAC name is [2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• PubChem CID: 126399034
• Molecular Formula: C30H20Br2N4O5
• Molecular Weight: 676.32 g/mol
• Exact Mass: 673.98
• IUPAC Name: [2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• SMILES: Cc1cccc2c(-c3ccccc3)c(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccc([N+](=O)[O-])cc3)[nH]c12
• InChI: InChI=1S/C30H20Br2N4O5/c1-17-6-5-9-23-25(18-7-3-2-4-8-18)27(34-26(17)23)29(37)35-33-16-20-14-21(31)15-24(32)28(20)41-30(38)19-10-12-22(13-11-19)36(39)40/h2-16,34H,1H3,(H,35,37)
• InChIKey: BCLLFFUEGDUIFA-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 126.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.32
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

The IUPAC name of [2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 126399034) is [2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

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

The canonical SMILES for [2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is Cc1cccc2c(-c3ccccc3)c(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccc([N+](=O)[O-])cc3)[nH]c12.

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

The InChIKey is BCLLFFUEGDUIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Br2N4O5/c1-17-6-5-9-23-25(18-7-3-2-4-8-18)27(34-26(17)23)29(37)35-33-16-20-14-21(31)15-24(32)28(20)41-30(38)19-10-12-22(13-11-19)36(39)40/h2-16,34H,1H3,(H,35,37).

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

[2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 676.32 g/mol, XLogP of 7.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 126399034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).