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

C29H19Br2N3O3 — CID 126399498

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

[2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 126399498) has the molecular formula C29H19Br2N3O3 and a molecular weight of 617.30 g/mol. Its IUPAC name is [2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
• PubChem CID: 126399498
• Molecular Formula: C29H19Br2N3O3
• Molecular Weight: 617.30 g/mol
• Exact Mass: 614.98
• IUPAC Name: [2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
• SMILES: O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2ccccc2c1-c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H19Br2N3O3/c30-21-15-20(27(23(31)16-21)37-29(36)19-11-5-2-6-12-19)17-32-34-28(35)26-25(18-9-3-1-4-10-18)22-13-7-8-14-24(22)33-26/h1-17,33H,(H,34,35)
• InChIKey: IABOVRUWMKZUFM-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.30
LogP ≤ 5	7.34
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-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?

The IUPAC name of [2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate (CID 126399498) is [2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate.

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

The canonical SMILES for [2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate is O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2ccccc2c1-c1ccccc1)c1ccccc1.

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

The InChIKey is IABOVRUWMKZUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Br2N3O3/c30-21-15-20(27(23(31)16-21)37-29(36)19-11-5-2-6-12-19)17-32-34-28(35)26-25(18-9-3-1-4-10-18)22-13-7-8-14-24(22)33-26/h1-17,33H,(H,34,35).

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

[2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 617.30 g/mol, XLogP of 7.34, 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-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 126399498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).