[4-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate

C32H22Cl3N3O6 — CID 126402175

About [4-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate

[4-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126402175) has the molecular formula C32H22Cl3N3O6 and a molecular weight of 650.90 g/mol. Its IUPAC name is [4-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 126402175
• Molecular Formula: C32H22Cl3N3O6
• Molecular Weight: 650.90 g/mol
• Exact Mass: 649.06
• IUPAC Name: [4-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3c(Cl)cc(Cl)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H22Cl3N3O6/c1-2-41-26-11-17(7-9-25(26)44-32(40)18-8-10-24-27(12-18)43-16-42-24)15-36-38-31(39)30-28(20-5-3-4-6-22(20)34)21-13-19(33)14-23(35)29(21)37-30/h3-15,37H,2,16H2,1H3,(H,38,39)
• InChIKey: MDJUQRJLUXCPEL-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 111.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.90
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [4-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate (CID 126402175) is [4-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [4-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [4-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate is CCOc1cc(C=NNC(=O)c2[nH]c3c(Cl)cc(Cl)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [4-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is MDJUQRJLUXCPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Cl3N3O6/c1-2-41-26-11-17(7-9-25(26)44-32(40)18-8-10-24-27(12-18)43-16-42-24)15-36-38-31(39)30-28(20-5-3-4-6-22(20)34)21-13-19(33)14-23(35)29(21)37-30/h3-15,37H,2,16H2,1H3,(H,38,39).

What are the key properties of [4-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate?

[4-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 650.90 g/mol, XLogP of 7.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[5,7-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126402175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).