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

C35H32ClN3O8 — CID 126401814

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

[4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126401814) has the molecular formula C35H32ClN3O8 and a molecular weight of 658.11 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126401814
• Molecular Formula: C35H32ClN3O8
• Molecular Weight: 658.11 g/mol
• Exact Mass: 657.19
• IUPAC Name: [4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3ccc(OC)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C35H32ClN3O8/c1-6-46-28-15-20(11-14-27(28)47-35(41)21-16-29(43-3)33(45-5)30(17-21)44-4)19-37-39-34(40)32-31(23-9-7-8-10-25(23)36)24-18-22(42-2)12-13-26(24)38-32/h7-19,38H,6H2,1-5H3,(H,39,40)
• InChIKey: IDGXDZYJJBNJAD-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 129.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.11
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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] 3,4,5-trimethoxybenzoate?

The IUPAC name of [4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate (CID 126401814) is [4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate.

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

The canonical SMILES for [4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3ccc(OC)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1.

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

The InChIKey is IDGXDZYJJBNJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN3O8/c1-6-46-28-15-20(11-14-27(28)47-35(41)21-16-29(43-3)33(45-5)30(17-21)44-4)19-37-39-34(40)32-31(23-9-7-8-10-25(23)36)24-18-22(42-2)12-13-26(24)38-32/h7-19,38H,6H2,1-5H3,(H,39,40).

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

[4-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 658.11 g/mol, XLogP of 6.90, 12 rotatable bonds, 2 hydrogen bond donors, and 9 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] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126401814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).