[4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methylbenzoate

C32H25Cl2N3O4 — CID 126402623

About [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methylbenzoate

[4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methylbenzoate (PubChem CID 126402623) has the molecular formula C32H25Cl2N3O4 and a molecular weight of 586.48 g/mol. Its IUPAC name is [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methylbenzoate
• PubChem CID: 126402623
• Molecular Formula: C32H25Cl2N3O4
• Molecular Weight: 586.48 g/mol
• Exact Mass: 585.12
• IUPAC Name: [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methylbenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3cc(Cl)cc(Cl)c3c2-c2ccccc2)ccc1OC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C32H25Cl2N3O4/c1-3-40-27-15-20(11-14-26(27)41-32(39)22-12-9-19(2)10-13-22)18-35-37-31(38)30-28(21-7-5-4-6-8-21)29-24(34)16-23(33)17-25(29)36-30/h4-18,36H,3H2,1-2H3,(H,37,38)
• InChIKey: QGXDELLFUIXSFV-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.48
LogP ≤ 5	7.83
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-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methylbenzoate?

The IUPAC name of [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methylbenzoate (CID 126402623) is [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methylbenzoate.

What is the SMILES notation for [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methylbenzoate?

The canonical SMILES for [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methylbenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3cc(Cl)cc(Cl)c3c2-c2ccccc2)ccc1OC(=O)c1ccc(C)cc1.

What is the InChIKey of [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methylbenzoate?

The InChIKey is QGXDELLFUIXSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25Cl2N3O4/c1-3-40-27-15-20(11-14-26(27)41-32(39)22-12-9-19(2)10-13-22)18-35-37-31(38)30-28(21-7-5-4-6-8-21)29-24(34)16-23(33)17-25(29)36-30/h4-18,36H,3H2,1-2H3,(H,37,38).

What are the key properties of [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methylbenzoate?

[4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methylbenzoate has a molecular weight of 586.48 g/mol, XLogP of 7.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 126402623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).