bis[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-6-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]indol-3-yl] oxalate

C62H64F2N8O6 — CID 87903482

About bis[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-6-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]indol-3-yl] oxalate

bis[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-6-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]indol-3-yl] oxalate (PubChem CID 87903482) has the molecular formula C62H64F2N8O6 and a molecular weight of 1055.24 g/mol. Its IUPAC name is bis[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-6-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]indol-3-yl] oxalate.

Molecular Properties

• Compound Name: bis[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-6-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]indol-3-yl] oxalate
• PubChem CID: 87903482
• Molecular Formula: C62H64F2N8O6
• Molecular Weight: 1055.24 g/mol
• Exact Mass: 1054.49
• IUPAC Name: bis[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-6-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]indol-3-yl] oxalate
• SMILES: O=C(Cc1ccc2c(OC(=O)C(=O)Oc3cn(C4CCN(CCc5ccc(F)cc5)CC4)c4cc(CC(=O)NCCc5ccccn5)ccc34)cn(C3CCN(CCc4ccc(F)cc4)CC3)c2c1)NCCc1ccccn1
• InChI: InChI=1S/C62H64F2N8O6/c63-47-13-7-43(8-14-47)21-31-69-33-23-51(24-34-69)71-41-57(53-17-11-45(37-55(53)71)39-59(73)67-29-19-49-5-1-3-27-65-49)77-61(75)62(76)78-58-42-72(52-25-35-70(36-26-52)32-22-44-9-15-48(64)16-10-44)56-38-46(12-18-54(56)58)40-60(74)68-30-20-50-6-2-4-28-66-50/h1-18,27-28,37-38,41-42,51-52H,19-26,29-36,39-40H2,(H,67,73)(H,68,74)
• InChIKey: BDWKXVASIAVXTQ-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 152.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.24
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-6-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]indol-3-yl] oxalate?

The IUPAC name of bis[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-6-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]indol-3-yl] oxalate (CID 87903482) is bis[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-6-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]indol-3-yl] oxalate.

What is the SMILES notation for bis[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-6-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]indol-3-yl] oxalate?

The canonical SMILES for bis[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-6-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]indol-3-yl] oxalate is O=C(Cc1ccc2c(OC(=O)C(=O)Oc3cn(C4CCN(CCc5ccc(F)cc5)CC4)c4cc(CC(=O)NCCc5ccccn5)ccc34)cn(C3CCN(CCc4ccc(F)cc4)CC3)c2c1)NCCc1ccccn1.

What is the InChIKey of bis[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-6-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]indol-3-yl] oxalate?

The InChIKey is BDWKXVASIAVXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64F2N8O6/c63-47-13-7-43(8-14-47)21-31-69-33-23-51(24-34-69)71-41-57(53-17-11-45(37-55(53)71)39-59(73)67-29-19-49-5-1-3-27-65-49)77-61(75)62(76)78-58-42-72(52-25-35-70(36-26-52)32-22-44-9-15-48(64)16-10-44)56-38-46(12-18-54(56)58)40-60(74)68-30-20-50-6-2-4-28-66-50/h1-18,27-28,37-38,41-42,51-52H,19-26,29-36,39-40H2,(H,67,73)(H,68,74).

What are the key properties of bis[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-6-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]indol-3-yl] oxalate?

bis[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-6-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]indol-3-yl] oxalate has a molecular weight of 1055.24 g/mol, XLogP of 8.74, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-6-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]indol-3-yl] oxalate is sourced from PubChem (CID 87903482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).