[2-ethoxy-4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate

C34H28FN3O7 — CID 126400810

About [2-ethoxy-4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate

[2-ethoxy-4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (PubChem CID 126400810) has the molecular formula C34H28FN3O7 and a molecular weight of 609.61 g/mol. Its IUPAC name is [2-ethoxy-4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
• PubChem CID: 126400810
• Molecular Formula: C34H28FN3O7
• Molecular Weight: 609.61 g/mol
• Exact Mass: 609.19
• IUPAC Name: [2-ethoxy-4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3c(F)cccc3c2-c2ccccc2)ccc1OC(=O)c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C34H28FN3O7/c1-4-43-29-17-21(13-15-27(29)45-34(41)23-14-16-26(44-20(2)39)28(18-23)42-3)19-36-38-33(40)32-30(22-9-6-5-7-10-22)24-11-8-12-25(35)31(24)37-32/h5-19,37H,4H2,1-3H3,(H,38,40)
• InChIKey: IPRYKMQFFOGBQA-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 128.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.61
LogP ≤ 5	6.29
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 [2-ethoxy-4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?

The IUPAC name of [2-ethoxy-4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (CID 126400810) is [2-ethoxy-4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

What is the SMILES notation for [2-ethoxy-4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?

The canonical SMILES for [2-ethoxy-4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3c(F)cccc3c2-c2ccccc2)ccc1OC(=O)c1ccc(OC(C)=O)c(OC)c1.

What is the InChIKey of [2-ethoxy-4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?

The InChIKey is IPRYKMQFFOGBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN3O7/c1-4-43-29-17-21(13-15-27(29)45-34(41)23-14-16-26(44-20(2)39)28(18-23)42-3)19-36-38-33(40)32-30(22-9-6-5-7-10-22)24-11-8-12-25(35)31(24)37-32/h5-19,37H,4H2,1-3H3,(H,38,40).

What are the key properties of [2-ethoxy-4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?

[2-ethoxy-4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate has a molecular weight of 609.61 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[[(7-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate is sourced from PubChem (CID 126400810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).