[4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate

C33H29N3O5 — CID 126402080

About [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate

[4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate (PubChem CID 126402080) has the molecular formula C33H29N3O5 and a molecular weight of 547.61 g/mol. Its IUPAC name is [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
• PubChem CID: 126402080
• Molecular Formula: C33H29N3O5
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.21
• IUPAC Name: [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3[nH]c4c(C)cc(C)cc4c3-c3ccccc3)cc2OC)cc1
• InChI: InChI=1S/C33H29N3O5/c1-20-16-21(2)30-26(17-20)29(23-8-6-5-7-9-23)31(35-30)32(37)36-34-19-22-10-15-27(28(18-22)40-4)41-33(38)24-11-13-25(39-3)14-12-24/h5-19,35H,1-4H3,(H,36,37)
• InChIKey: KZORZYKXBDNNAR-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	6.45
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 [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?

The IUPAC name of [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate (CID 126402080) is [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate.

What is the SMILES notation for [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?

The canonical SMILES for [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3[nH]c4c(C)cc(C)cc4c3-c3ccccc3)cc2OC)cc1.

What is the InChIKey of [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?

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

What are the key properties of [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?

[4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate has a molecular weight of 547.61 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 126402080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).