[4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate

C29H20N4O5 — CID 126403435

About [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate

[4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate (PubChem CID 126403435) has the molecular formula C29H20N4O5 and a molecular weight of 504.50 g/mol. Its IUPAC name is [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
• PubChem CID: 126403435
• Molecular Formula: C29H20N4O5
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.14
• IUPAC Name: [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3c(C#N)cccc3c2-c2ccccc2)ccc1OC(=O)c1ccco1
• InChI: InChI=1S/C29H20N4O5/c1-36-24-15-18(12-13-22(24)38-29(35)23-11-6-14-37-23)17-31-33-28(34)27-25(19-7-3-2-4-8-19)21-10-5-9-20(16-30)26(21)32-27/h2-15,17,32H,1H3,(H,33,34)
• InChIKey: WFZVKTUIFUVVNZ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 129.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?

The IUPAC name of [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate (CID 126403435) is [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate.

What is the SMILES notation for [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?

The canonical SMILES for [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate is COc1cc(C=NNC(=O)c2[nH]c3c(C#N)cccc3c2-c2ccccc2)ccc1OC(=O)c1ccco1.

What is the InChIKey of [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?

The InChIKey is WFZVKTUIFUVVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O5/c1-36-24-15-18(12-13-22(24)38-29(35)23-11-6-14-37-23)17-31-33-28(34)27-25(19-7-3-2-4-8-19)21-10-5-9-20(16-30)26(21)32-27/h2-15,17,32H,1H3,(H,33,34).

What are the key properties of [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?

[4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate has a molecular weight of 504.50 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 126403435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).