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

C33H29N3O5 — CID 126402653

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

[2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 126402653) has the molecular formula C33H29N3O5 and a molecular weight of 547.61 g/mol. Its IUPAC name is [2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• PubChem CID: 126402653
• Molecular Formula: C33H29N3O5
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.21
• IUPAC Name: [2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3ccc(C)cc3c2-c2ccccc2)ccc1OC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C33H29N3O5/c1-4-40-29-19-22(11-17-28(29)41-33(38)24-12-14-25(39-3)15-13-24)20-34-36-32(37)31-30(23-8-6-5-7-9-23)26-18-21(2)10-16-27(26)35-31/h5-20,35H,4H2,1-3H3,(H,36,37)
• InChIKey: QPWQDDBNVAHPSP-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 126402653) is [2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

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

The canonical SMILES for [2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3ccc(C)cc3c2-c2ccccc2)ccc1OC(=O)c1ccc(OC)cc1.

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

The InChIKey is QPWQDDBNVAHPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O5/c1-4-40-29-19-22(11-17-28(29)41-33(38)24-12-14-25(39-3)15-13-24)20-34-36-32(37)31-30(23-8-6-5-7-9-23)26-18-21(2)10-16-27(26)35-31/h5-20,35H,4H2,1-3H3,(H,36,37).

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

[2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 547.61 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 126402653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).