[4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate

C30H21IN4O6 — CID 126402426

About [4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate

[4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (PubChem CID 126402426) has the molecular formula C30H21IN4O6 and a molecular weight of 660.42 g/mol. Its IUPAC name is [4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
• PubChem CID: 126402426
• Molecular Formula: C30H21IN4O6
• Molecular Weight: 660.42 g/mol
• Exact Mass: 660.05
• IUPAC Name: [4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3ccc(I)cc3c2-c2ccccc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H21IN4O6/c1-40-26-15-18(7-14-25(26)41-30(37)20-8-11-22(12-9-20)35(38)39)17-32-34-29(36)28-27(19-5-3-2-4-6-19)23-16-21(31)10-13-24(23)33-28/h2-17,33H,1H3,(H,34,36)
• InChIKey: PAGNVEKONJKTFA-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 135.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.42
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?

The IUPAC name of [4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (CID 126402426) is [4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.

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

The canonical SMILES for [4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is COc1cc(C=NNC(=O)c2[nH]c3ccc(I)cc3c2-c2ccccc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is PAGNVEKONJKTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21IN4O6/c1-40-26-15-18(7-14-25(26)41-30(37)20-8-11-22(12-9-20)35(38)39)17-32-34-29(36)28-27(19-5-3-2-4-6-19)23-16-21(31)10-13-24(23)33-28/h2-17,33H,1H3,(H,34,36).

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

[4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate has a molecular weight of 660.42 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 126402426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).