[4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate

C32H25Cl2N3O5 — CID 126402399

About [4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate

[4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate (PubChem CID 126402399) has the molecular formula C32H25Cl2N3O5 and a molecular weight of 602.47 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
• PubChem CID: 126402399
• Molecular Formula: C32H25Cl2N3O5
• Molecular Weight: 602.47 g/mol
• Exact Mass: 601.12
• IUPAC Name: [4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
• SMILES: CCOc1ccc2[nH]c(C(=O)NN=Cc3ccc(OC(=O)c4ccccc4Cl)c(OC)c3)c(-c3ccccc3Cl)c2c1
• InChI: InChI=1S/C32H25Cl2N3O5/c1-3-41-20-13-14-26-23(17-20)29(21-8-4-6-10-24(21)33)30(36-26)31(38)37-35-18-19-12-15-27(28(16-19)40-2)42-32(39)22-9-5-7-11-25(22)34/h4-18,36H,3H2,1-2H3,(H,37,38)
• InChIKey: OSKVDQGTHKTONU-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.47
LogP ≤ 5	7.53
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-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?

The IUPAC name of [4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate (CID 126402399) is [4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate.

What is the SMILES notation for [4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?

The canonical SMILES for [4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate is CCOc1ccc2[nH]c(C(=O)NN=Cc3ccc(OC(=O)c4ccccc4Cl)c(OC)c3)c(-c3ccccc3Cl)c2c1.

What is the InChIKey of [4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?

The InChIKey is OSKVDQGTHKTONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25Cl2N3O5/c1-3-41-20-13-14-26-23(17-20)29(21-8-4-6-10-24(21)33)30(36-26)31(38)37-35-18-19-12-15-27(28(16-19)40-2)42-32(39)22-9-5-7-11-25(22)34/h4-18,36H,3H2,1-2H3,(H,37,38).

What are the key properties of [4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?

[4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate has a molecular weight of 602.47 g/mol, XLogP of 7.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate is sourced from PubChem (CID 126402399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).