[4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C30H21Br2N3O4 — CID 126399905

About [4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 126399905) has the molecular formula C30H21Br2N3O4 and a molecular weight of 647.32 g/mol. Its IUPAC name is [4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• PubChem CID: 126399905
• Molecular Formula: C30H21Br2N3O4
• Molecular Weight: 647.32 g/mol
• Exact Mass: 644.99
• IUPAC Name: [4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1
• InChI: InChI=1S/C30H21Br2N3O4/c1-38-23-11-7-19(8-12-23)30(37)39-26-14-10-21(31)15-20(26)17-33-35-29(36)28-27(18-5-3-2-4-6-18)24-16-22(32)9-13-25(24)34-28/h2-17,34H,1H3,(H,35,36)
• InChIKey: MRUQJIKXRNBIPP-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.32
LogP ≤ 5	7.35
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 [4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 126399905) is [4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

What is the SMILES notation for [4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The canonical SMILES for [4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1.

What is the InChIKey of [4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The InChIKey is MRUQJIKXRNBIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Br2N3O4/c1-38-23-11-7-19(8-12-23)30(37)39-26-14-10-21(31)15-20(26)17-33-35-29(36)28-27(18-5-3-2-4-6-18)24-16-22(32)9-13-25(24)34-28/h2-17,34H,1H3,(H,35,36).

What are the key properties of [4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

[4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 647.32 g/mol, XLogP of 7.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[(5-bromo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 126399905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).