[4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate

C32H24Cl3N3O5 — CID 126401333

About [4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate

[4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate (PubChem CID 126401333) has the molecular formula C32H24Cl3N3O5 and a molecular weight of 636.92 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
• PubChem CID: 126401333
• Molecular Formula: C32H24Cl3N3O5
• Molecular Weight: 636.92 g/mol
• Exact Mass: 635.08
• IUPAC Name: [4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3ccc(OC)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H24Cl3N3O5/c1-3-42-28-14-18(8-13-27(28)43-32(40)22-11-9-19(33)15-25(22)35)17-36-38-31(39)30-29(21-6-4-5-7-24(21)34)23-16-20(41-2)10-12-26(23)37-30/h4-17,37H,3H2,1-2H3,(H,38,39)
• InChIKey: BEMBKFBXKMWZNN-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.92
LogP ≤ 5	8.19
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-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate?

The IUPAC name of [4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate (CID 126401333) is [4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate.

What is the SMILES notation for [4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate?

The canonical SMILES for [4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3ccc(OC)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl.

What is the InChIKey of [4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate?

The InChIKey is BEMBKFBXKMWZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl3N3O5/c1-3-42-28-14-18(8-13-27(28)43-32(40)22-11-9-19(33)15-25(22)35)17-36-38-31(39)30-29(21-6-4-5-7-24(21)34)23-16-20(41-2)10-12-26(23)37-30/h4-17,37H,3H2,1-2H3,(H,38,39).

What are the key properties of [4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate?

[4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate has a molecular weight of 636.92 g/mol, XLogP of 8.19, 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-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126401333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).