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

C29H18BrClFN3O3 — CID 126400185

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

[4-bromo-2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 126400185) has the molecular formula C29H18BrClFN3O3 and a molecular weight of 590.84 g/mol. Its IUPAC name is [4-bromo-2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• PubChem CID: 126400185
• Molecular Formula: C29H18BrClFN3O3
• Molecular Weight: 590.84 g/mol
• Exact Mass: 589.02
• IUPAC Name: [4-bromo-2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• SMILES: O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1)c1ccccc1Cl
• InChI: InChI=1S/C29H18BrClFN3O3/c30-19-10-13-25(38-29(37)21-8-4-5-9-23(21)31)18(14-19)16-33-35-28(36)27-26(17-6-2-1-3-7-17)22-15-20(32)11-12-24(22)34-27/h1-16,34H,(H,35,36)
• InChIKey: QDZHAINKHUYNTM-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.84
LogP ≤ 5	7.37
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-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

The IUPAC name of [4-bromo-2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 126400185) is [4-bromo-2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

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

The canonical SMILES for [4-bromo-2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1)c1ccccc1Cl.

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

The InChIKey is QDZHAINKHUYNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18BrClFN3O3/c30-19-10-13-25(38-29(37)21-8-4-5-9-23(21)31)18(14-19)16-33-35-28(36)27-26(17-6-2-1-3-7-17)22-15-20(32)11-12-24(22)34-27/h1-16,34H,(H,35,36).

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

[4-bromo-2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 590.84 g/mol, XLogP of 7.37, 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-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 126400185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).