[4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate

C31H24FN3O5 — CID 126402556

About [4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate

[4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate (PubChem CID 126402556) has the molecular formula C31H24FN3O5 and a molecular weight of 537.55 g/mol. Its IUPAC name is [4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
• PubChem CID: 126402556
• Molecular Formula: C31H24FN3O5
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.17
• IUPAC Name: [4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3[nH]c4c(F)cccc4c3-c3ccccc3)cc2OC)cc1
• InChI: InChI=1S/C31H24FN3O5/c1-38-22-14-12-21(13-15-22)31(37)40-25-16-11-19(17-26(25)39-2)18-33-35-30(36)29-27(20-7-4-3-5-8-20)23-9-6-10-24(32)28(23)34-29/h3-18,34H,1-2H3,(H,35,36)
• InChIKey: QBTGGMLHVKJPCD-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?

The IUPAC name of [4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate (CID 126402556) is [4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate.

What is the SMILES notation for [4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?

The canonical SMILES for [4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3[nH]c4c(F)cccc4c3-c3ccccc3)cc2OC)cc1.

What is the InChIKey of [4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?

The InChIKey is QBTGGMLHVKJPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN3O5/c1-38-22-14-12-21(13-15-22)31(37)40-25-16-11-19(17-26(25)39-2)18-33-35-30(36)29-27(20-7-4-3-5-8-20)23-9-6-10-24(32)28(23)34-29/h3-18,34H,1-2H3,(H,35,36).

What are the key properties of [4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?

[4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate has a molecular weight of 537.55 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 126402556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).