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

C30H20Cl2FN3O4 — CID 126402797

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

[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate (PubChem CID 126402797) has the molecular formula C30H20Cl2FN3O4 and a molecular weight of 576.41 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
• PubChem CID: 126402797
• Molecular Formula: C30H20Cl2FN3O4
• Molecular Weight: 576.41 g/mol
• Exact Mass: 575.08
• IUPAC Name: [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3c(F)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H20Cl2FN3O4/c1-39-25-15-17(9-14-24(25)40-30(38)18-10-12-19(31)13-11-18)16-34-36-29(37)28-26(20-5-2-3-7-22(20)32)21-6-4-8-23(33)27(21)35-28/h2-16,35H,1H3,(H,36,37)
• InChIKey: RYLWXUVBPVNKAF-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.41
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate (CID 126402797) is [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate.

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

The canonical SMILES for [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate is COc1cc(C=NNC(=O)c2[nH]c3c(F)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1.

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

The InChIKey is RYLWXUVBPVNKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl2FN3O4/c1-39-25-15-17(9-14-24(25)40-30(38)18-10-12-19(31)13-11-18)16-34-36-29(37)28-26(20-5-2-3-7-22(20)32)21-6-4-8-23(33)27(21)35-28/h2-16,35H,1H3,(H,36,37).

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

[4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 576.41 g/mol, XLogP of 7.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-(2-chlorophenyl)-7-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 126402797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).