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

C31H24IN3O4 — CID 126402677

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

[4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate (PubChem CID 126402677) has the molecular formula C31H24IN3O4 and a molecular weight of 629.45 g/mol. Its IUPAC name is [4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
• PubChem CID: 126402677
• Molecular Formula: C31H24IN3O4
• Molecular Weight: 629.45 g/mol
• Exact Mass: 629.08
• IUPAC Name: [4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3ccc(I)cc3c2-c2ccccc2)ccc1OC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H24IN3O4/c1-19-8-11-22(12-9-19)31(37)39-26-15-10-20(16-27(26)38-2)18-33-35-30(36)29-28(21-6-4-3-5-7-21)24-17-23(32)13-14-25(24)34-29/h3-18,34H,1-2H3,(H,35,36)
• InChIKey: RAWFUJYEHZMHLC-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.45
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-methylbenzoate?

The IUPAC name of [4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate (CID 126402677) is [4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate.

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

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

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

The InChIKey is RAWFUJYEHZMHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24IN3O4/c1-19-8-11-22(12-9-19)31(37)39-26-15-10-20(16-27(26)38-2)18-33-35-30(36)29-28(21-6-4-3-5-7-21)24-17-23(32)13-14-25(24)34-29/h3-18,34H,1-2H3,(H,35,36).

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

[4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate has a molecular weight of 629.45 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-methylbenzoate is sourced from PubChem (CID 126402677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).