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

C37H36ClN3O7 — CID 126401147

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

[4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate (PubChem CID 126401147) has the molecular formula C37H36ClN3O7 and a molecular weight of 670.16 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate.

Molecular Properties

• Compound Name: [4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate
• PubChem CID: 126401147
• Molecular Formula: C37H36ClN3O7
• Molecular Weight: 670.16 g/mol
• Exact Mass: 669.22
• IUPAC Name: [4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate
• SMILES: CCOc1ccc2[nH]c(C(=O)NN=Cc3ccc(OC(=O)c4ccc(OCC)c(OCC)c4)c(OCC)c3)c(-c3ccccc3Cl)c2c1
• InChI: InChI=1S/C37H36ClN3O7/c1-5-44-25-15-16-29-27(21-25)34(26-11-9-10-12-28(26)38)35(40-29)36(42)41-39-22-23-13-17-31(32(19-23)46-7-3)48-37(43)24-14-18-30(45-6-2)33(20-24)47-8-4/h9-22,40H,5-8H2,1-4H3,(H,41,42)
• InChIKey: YTCRFHSBPYWTKZ-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 120.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.16
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-ethoxyphenyl] 3,4-diethoxybenzoate?

The IUPAC name of [4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate (CID 126401147) is [4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate.

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

The canonical SMILES for [4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate is CCOc1ccc2[nH]c(C(=O)NN=Cc3ccc(OC(=O)c4ccc(OCC)c(OCC)c4)c(OCC)c3)c(-c3ccccc3Cl)c2c1.

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

The InChIKey is YTCRFHSBPYWTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClN3O7/c1-5-44-25-15-16-29-27(21-25)34(26-11-9-10-12-28(26)38)35(40-29)36(42)41-39-22-23-13-17-31(32(19-23)46-7-3)48-37(43)24-14-18-30(45-6-2)33(20-24)47-8-4/h9-22,40H,5-8H2,1-4H3,(H,41,42).

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

[4-[[[3-(2-chlorophenyl)-5-ethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate has a molecular weight of 670.16 g/mol, XLogP of 8.07, 14 rotatable bonds, 2 hydrogen bond donors, and 8 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-ethoxyphenyl] 3,4-diethoxybenzoate is sourced from PubChem (CID 126401147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).