ethyl 5-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate

C28H30N4O3 — CID 123220745

About ethyl 5-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate

ethyl 5-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate (PubChem CID 123220745) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is ethyl 5-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
• PubChem CID: 123220745
• Molecular Formula: C28H30N4O3
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.23
• IUPAC Name: ethyl 5-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
• SMILES: [C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)OCC)cc5c4)CC3)c2c1
• InChI: InChI=1S/C28H30N4O3/c1-3-34-28(33)27-17-21-16-23(8-10-26(21)35-27)32-14-12-31(13-15-32)11-5-4-6-20-19-30-25-9-7-22(29-2)18-24(20)25/h7-10,16-19,30H,3-6,11-15H2,1H3
• InChIKey: IKWSNUZEOSFJSN-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 66.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?

The IUPAC name of ethyl 5-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate (CID 123220745) is ethyl 5-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate.

What is the SMILES notation for ethyl 5-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?

The canonical SMILES for ethyl 5-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate is [C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)OCC)cc5c4)CC3)c2c1.

What is the InChIKey of ethyl 5-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?

The InChIKey is IKWSNUZEOSFJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-3-34-28(33)27-17-21-16-23(8-10-26(21)35-27)32-14-12-31(13-15-32)11-5-4-6-20-19-30-25-9-7-22(29-2)18-24(20)25/h7-10,16-19,30H,3-6,11-15H2,1H3.

What are the key properties of ethyl 5-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?

ethyl 5-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 123220745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).