[4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C29H17Br2Cl2N3O3 — CID 126399295

About [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 126399295) has the molecular formula C29H17Br2Cl2N3O3 and a molecular weight of 686.19 g/mol. Its IUPAC name is [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• PubChem CID: 126399295
• Molecular Formula: C29H17Br2Cl2N3O3
• Molecular Weight: 686.19 g/mol
• Exact Mass: 682.90
• IUPAC Name: [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• SMILES: O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2c(Cl)cc(Br)cc2c1-c1ccccc1)c1ccccc1Cl
• InChI: InChI=1S/C29H17Br2Cl2N3O3/c30-18-10-11-24(39-29(38)20-8-4-5-9-22(20)32)17(12-18)15-34-36-28(37)27-25(16-6-2-1-3-7-16)21-13-19(31)14-23(33)26(21)35-27/h1-15,35H,(H,36,37)
• InChIKey: FJZQTAJGRANEOM-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.19
LogP ≤ 5	8.65
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-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

The IUPAC name of [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 126399295) is [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

What is the SMILES notation for [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

The canonical SMILES for [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2c(Cl)cc(Br)cc2c1-c1ccccc1)c1ccccc1Cl.

What is the InChIKey of [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

The InChIKey is FJZQTAJGRANEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Br2Cl2N3O3/c30-18-10-11-24(39-29(38)20-8-4-5-9-22(20)32)17(12-18)15-34-36-28(37)27-25(16-6-2-1-3-7-16)21-13-19(31)14-23(33)26(21)35-27/h1-15,35H,(H,36,37).

What are the key properties of [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

[4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 686.19 g/mol, XLogP of 8.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 126399295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).