[4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate

C39H34ClN3O6 — CID 126400774

About [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate

[4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate (PubChem CID 126400774) has the molecular formula C39H34ClN3O6 and a molecular weight of 676.17 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate.

Molecular Properties

• Compound Name: [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate
• PubChem CID: 126400774
• Molecular Formula: C39H34ClN3O6
• Molecular Weight: 676.17 g/mol
• Exact Mass: 675.21
• IUPAC Name: [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate
• SMILES: CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3[nH]c4c(ccc5ccccc54)c3-c3ccccc3Cl)cc2OCC)cc1OCC
• InChI: InChI=1S/C39H34ClN3O6/c1-4-46-31-20-17-26(22-34(31)48-6-3)39(45)49-32-19-15-24(21-33(32)47-5-2)23-41-43-38(44)37-35(28-13-9-10-14-30(28)40)29-18-16-25-11-7-8-12-27(25)36(29)42-37/h7-23,42H,4-6H2,1-3H3,(H,43,44)
• InChIKey: HSFACZHTVZIMOR-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 111.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.17
LogP ≤ 5	8.82
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-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate?

The IUPAC name of [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate (CID 126400774) is [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate.

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

The canonical SMILES for [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3[nH]c4c(ccc5ccccc54)c3-c3ccccc3Cl)cc2OCC)cc1OCC.

What is the InChIKey of [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate?

The InChIKey is HSFACZHTVZIMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34ClN3O6/c1-4-46-31-20-17-26(22-34(31)48-6-3)39(45)49-32-19-15-24(21-33(32)47-5-2)23-41-43-38(44)37-35(28-13-9-10-14-30(28)40)29-18-16-25-11-7-8-12-27(25)36(29)42-37/h7-23,42H,4-6H2,1-3H3,(H,43,44).

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

[4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate has a molecular weight of 676.17 g/mol, XLogP of 8.82, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate is sourced from PubChem (CID 126400774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).