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

C36H35N3O6 — CID 126401035

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

[2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate (PubChem CID 126401035) has the molecular formula C36H35N3O6 and a molecular weight of 605.69 g/mol. Its IUPAC name is [2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
• PubChem CID: 126401035
• Molecular Formula: C36H35N3O6
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.25
• IUPAC Name: [2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
• SMILES: CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3[nH]c4ccc(C)cc4c3-c3ccccc3)cc2OCC)cc1OCC
• InChI: InChI=1S/C36H35N3O6/c1-5-42-29-18-15-26(21-32(29)44-7-3)36(41)45-30-17-14-24(20-31(30)43-6-2)22-37-39-35(40)34-33(25-11-9-8-10-12-25)27-19-23(4)13-16-28(27)38-34/h8-22,38H,5-7H2,1-4H3,(H,39,40)
• InChIKey: SUVJZSZSCRTHJQ-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 111.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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] 3,4-diethoxybenzoate?

The IUPAC name of [2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate (CID 126401035) is [2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate.

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

The canonical SMILES for [2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3[nH]c4ccc(C)cc4c3-c3ccccc3)cc2OCC)cc1OCC.

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

The InChIKey is SUVJZSZSCRTHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O6/c1-5-42-29-18-15-26(21-32(29)44-7-3)36(41)45-30-17-14-24(20-31(30)43-6-2)22-37-39-35(40)34-33(25-11-9-8-10-12-25)27-19-23(4)13-16-28(27)38-34/h8-22,38H,5-7H2,1-4H3,(H,39,40).

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

[2-ethoxy-4-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate has a molecular weight of 605.69 g/mol, XLogP of 7.32, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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] 3,4-diethoxybenzoate is sourced from PubChem (CID 126401035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).