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

C30H22BrN3O3 — CID 126400470

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

[4-bromo-2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 126400470) has the molecular formula C30H22BrN3O3 and a molecular weight of 552.43 g/mol. Its IUPAC name is [4-bromo-2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
• PubChem CID: 126400470
• Molecular Formula: C30H22BrN3O3
• Molecular Weight: 552.43 g/mol
• Exact Mass: 551.08
• IUPAC Name: [4-bromo-2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
• SMILES: Cc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3ccccc3c2-c2ccccc2)c1
• InChI: InChI=1S/C30H22BrN3O3/c1-19-8-7-11-21(16-19)30(36)37-26-15-14-23(31)17-22(26)18-32-34-29(35)28-27(20-9-3-2-4-10-20)24-12-5-6-13-25(24)33-28/h2-18,33H,1H3,(H,34,35)
• InChIKey: UBXRUZUEDKOCJS-UHFFFAOYSA-N
• XLogP: 6.89
• 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	552.43
LogP ≤ 5	6.89
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 [4-bromo-2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?

The IUPAC name of [4-bromo-2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 126400470) is [4-bromo-2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

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

The canonical SMILES for [4-bromo-2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3ccccc3c2-c2ccccc2)c1.

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

The InChIKey is UBXRUZUEDKOCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BrN3O3/c1-19-8-7-11-21(16-19)30(36)37-26-15-14-23(31)17-22(26)18-32-34-29(35)28-27(20-9-3-2-4-10-20)24-12-5-6-13-25(24)33-28/h2-18,33H,1H3,(H,34,35).

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

[4-bromo-2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 552.43 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 126400470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).