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

C33H29N3O5 — CID 126402657

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

[2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate (PubChem CID 126402657) has the molecular formula C33H29N3O5 and a molecular weight of 547.61 g/mol. Its IUPAC name is [2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate.

Molecular Properties

• Compound Name: [2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
• PubChem CID: 126402657
• Molecular Formula: C33H29N3O5
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.21
• IUPAC Name: [2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
• SMILES: CCOc1ccc(C(=O)Oc2ccccc2C=NNC(=O)c2[nH]c3ccccc3c2-c2ccccc2)cc1OCC
• InChI: InChI=1S/C33H29N3O5/c1-3-39-28-19-18-23(20-29(28)40-4-2)33(38)41-27-17-11-8-14-24(27)21-34-36-32(37)31-30(22-12-6-5-7-13-22)25-15-9-10-16-26(25)35-31/h5-21,35H,3-4H2,1-2H3,(H,36,37)
• InChIKey: QROYOYUFFMJWKC-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	6.62
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-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate?

The IUPAC name of [2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate (CID 126402657) is [2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate.

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

The canonical SMILES for [2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)Oc2ccccc2C=NNC(=O)c2[nH]c3ccccc3c2-c2ccccc2)cc1OCC.

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

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

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

[2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate has a molecular weight of 547.61 g/mol, XLogP of 6.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate is sourced from PubChem (CID 126402657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).