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

C30H20Br3N3O4 — CID 126400696

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

[2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 126400696) has the molecular formula C30H20Br3N3O4 and a molecular weight of 726.22 g/mol. Its IUPAC name is [2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• PubChem CID: 126400696
• Molecular Formula: C30H20Br3N3O4
• Molecular Weight: 726.22 g/mol
• Exact Mass: 722.90
• IUPAC Name: [2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3c(Br)cccc3c2-c2ccccc2)cc1
• InChI: InChI=1S/C30H20Br3N3O4/c1-39-21-12-10-18(11-13-21)30(38)40-28-19(14-20(31)15-24(28)33)16-34-36-29(37)27-25(17-6-3-2-4-7-17)22-8-5-9-23(32)26(22)35-27/h2-16,35H,1H3,(H,36,37)
• InChIKey: WUGWSGBECHQVEM-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.22
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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] 4-methoxybenzoate?

The IUPAC name of [2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 126400696) is [2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

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

The canonical SMILES for [2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3c(Br)cccc3c2-c2ccccc2)cc1.

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

The InChIKey is WUGWSGBECHQVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Br3N3O4/c1-39-21-12-10-18(11-13-21)30(38)40-28-19(14-20(31)15-24(28)33)16-34-36-29(37)27-25(17-6-3-2-4-7-17)22-8-5-9-23(32)26(22)35-27/h2-16,35H,1H3,(H,36,37).

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

[2,4-dibromo-6-[[(7-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 726.22 g/mol, XLogP of 8.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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] 4-methoxybenzoate is sourced from PubChem (CID 126400696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).