[2-ethoxy-4-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate

C35H31N3O8 — CID 126400646

About [2-ethoxy-4-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate

[2-ethoxy-4-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (PubChem CID 126400646) has the molecular formula C35H31N3O8 and a molecular weight of 621.65 g/mol. Its IUPAC name is [2-ethoxy-4-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
• PubChem CID: 126400646
• Molecular Formula: C35H31N3O8
• Molecular Weight: 621.65 g/mol
• Exact Mass: 621.21
• IUPAC Name: [2-ethoxy-4-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3ccc(OC)cc3c2-c2ccccc2)ccc1OC(=O)c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C35H31N3O8/c1-5-44-31-17-22(11-15-29(31)46-35(41)24-12-16-28(45-21(2)39)30(18-24)43-4)20-36-38-34(40)33-32(23-9-7-6-8-10-23)26-19-25(42-3)13-14-27(26)37-33/h6-20,37H,5H2,1-4H3,(H,38,40)
• InChIKey: AEZRKHTWQHDPNU-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 137.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.65
LogP ≤ 5	6.16
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 [2-ethoxy-4-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?

The IUPAC name of [2-ethoxy-4-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate (CID 126400646) is [2-ethoxy-4-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate.

What is the SMILES notation for [2-ethoxy-4-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?

The canonical SMILES for [2-ethoxy-4-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3ccc(OC)cc3c2-c2ccccc2)ccc1OC(=O)c1ccc(OC(C)=O)c(OC)c1.

What is the InChIKey of [2-ethoxy-4-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?

The InChIKey is AEZRKHTWQHDPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O8/c1-5-44-31-17-22(11-15-29(31)46-35(41)24-12-16-28(45-21(2)39)30(18-24)43-4)20-36-38-34(40)33-32(23-9-7-6-8-10-23)26-19-25(42-3)13-14-27(26)37-33/h6-20,37H,5H2,1-4H3,(H,38,40).

What are the key properties of [2-ethoxy-4-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate?

[2-ethoxy-4-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate has a molecular weight of 621.65 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-acetyloxy-3-methoxybenzoate is sourced from PubChem (CID 126400646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).