[4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate

C33H28ClN3O4 — CID 126403171

About [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate

[4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate (PubChem CID 126403171) has the molecular formula C33H28ClN3O4 and a molecular weight of 566.06 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate.

Molecular Properties

• Compound Name: [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate
• PubChem CID: 126403171
• Molecular Formula: C33H28ClN3O4
• Molecular Weight: 566.06 g/mol
• Exact Mass: 565.18
• IUPAC Name: [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3c(C)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1cccc(C)c1
• InChI: InChI=1S/C33H28ClN3O4/c1-4-40-28-18-22(15-16-27(28)41-33(39)23-11-7-9-20(2)17-23)19-35-37-32(38)31-29(24-12-5-6-14-26(24)34)25-13-8-10-21(3)30(25)36-31/h5-19,36H,4H2,1-3H3,(H,37,38)
• InChIKey: UXGFZDORQJSERE-UHFFFAOYSA-N
• XLogP: 7.49
• 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	566.06
LogP ≤ 5	7.49
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-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate?

The IUPAC name of [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate (CID 126403171) is [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate.

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

The canonical SMILES for [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3c(C)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1cccc(C)c1.

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

The InChIKey is UXGFZDORQJSERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN3O4/c1-4-40-28-18-22(15-16-27(28)41-33(39)23-11-7-9-20(2)17-23)19-35-37-32(38)31-29(24-12-5-6-14-26(24)34)25-13-8-10-21(3)30(25)36-31/h5-19,36H,4H2,1-3H3,(H,37,38).

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

[4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate has a molecular weight of 566.06 g/mol, XLogP of 7.49, 8 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-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate is sourced from PubChem (CID 126403171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).