[2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C29H22IN3O5 — CID 126402455

About [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 126402455) has the molecular formula C29H22IN3O5 and a molecular weight of 619.42 g/mol. Its IUPAC name is [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
• PubChem CID: 126402455
• Molecular Formula: C29H22IN3O5
• Molecular Weight: 619.42 g/mol
• Exact Mass: 619.06
• IUPAC Name: [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3ccc(I)cc3c2-c2ccccc2)ccc1OC(=O)c1ccco1
• InChI: InChI=1S/C29H22IN3O5/c1-2-36-25-15-18(10-13-23(25)38-29(35)24-9-6-14-37-24)17-31-33-28(34)27-26(19-7-4-3-5-8-19)21-16-20(30)11-12-22(21)32-27/h3-17,32H,2H2,1H3,(H,33,34)
• InChIKey: PKKOMMBFWSXOKR-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.42
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The IUPAC name of [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 126402455) is [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

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

The canonical SMILES for [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is CCOc1cc(C=NNC(=O)c2[nH]c3ccc(I)cc3c2-c2ccccc2)ccc1OC(=O)c1ccco1.

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

The InChIKey is PKKOMMBFWSXOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22IN3O5/c1-2-36-25-15-18(10-13-23(25)38-29(35)24-9-6-14-37-24)17-31-33-28(34)27-26(19-7-4-3-5-8-19)21-16-20(30)11-12-22(21)32-27/h3-17,32H,2H2,1H3,(H,33,34).

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

[2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 619.42 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[[(5-iodo-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 126402455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).