bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate

C64H80F2N8O6 — CID 87903484

About bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate

bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate (PubChem CID 87903484) has the molecular formula C64H80F2N8O6 and a molecular weight of 1095.39 g/mol. Its IUPAC name is bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate.

Molecular Properties

• Compound Name: bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate
• PubChem CID: 87903484
• Molecular Formula: C64H80F2N8O6
• Molecular Weight: 1095.39 g/mol
• Exact Mass: 1094.62
• IUPAC Name: bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate
• SMILES: CCN1CCC(CNC(=O)Cc2ccc3c(OC(=O)C(=O)Oc4cn(C5CCN(CCc6ccc(F)cc6)CC5)c5cc(CC(=O)NCC6CCN(CC)CC6)ccc45)cn(C4CCN(CCc5ccc(F)cc5)CC4)c3c2)CC1
• InChI: InChI=1S/C64H80F2N8O6/c1-3-69-27-19-47(20-28-69)41-67-61(75)39-49-9-15-55-57(37-49)73(53-23-33-71(34-24-53)31-17-45-5-11-51(65)12-6-45)43-59(55)79-63(77)64(78)80-60-44-74(54-25-35-72(36-26-54)32-18-46-7-13-52(66)14-8-46)58-38-50(10-16-56(58)60)40-62(76)68-42-48-21-29-70(4-2)30-22-48/h5-16,37-38,43-44,47-48,53-54H,3-4,17-36,39-42H2,1-2H3,(H,67,75)(H,68,76)
• InChIKey: LPYXDHINMYKZQF-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 133.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.39
LogP ≤ 5	8.93
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[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate?

The IUPAC name of bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate (CID 87903484) is bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate.

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

The canonical SMILES for bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate is CCN1CCC(CNC(=O)Cc2ccc3c(OC(=O)C(=O)Oc4cn(C5CCN(CCc6ccc(F)cc6)CC5)c5cc(CC(=O)NCC6CCN(CC)CC6)ccc45)cn(C4CCN(CCc5ccc(F)cc5)CC4)c3c2)CC1.

What is the InChIKey of bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate?

The InChIKey is LPYXDHINMYKZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H80F2N8O6/c1-3-69-27-19-47(20-28-69)41-67-61(75)39-49-9-15-55-57(37-49)73(53-23-33-71(34-24-53)31-17-45-5-11-51(65)12-6-45)43-59(55)79-63(77)64(78)80-60-44-74(54-25-35-72(36-26-54)32-18-46-7-13-52(66)14-8-46)58-38-50(10-16-56(58)60)40-62(76)68-42-48-21-29-70(4-2)30-22-48/h5-16,37-38,43-44,47-48,53-54H,3-4,17-36,39-42H2,1-2H3,(H,67,75)(H,68,76).

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

bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate has a molecular weight of 1095.39 g/mol, XLogP of 8.93, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis[6-[2-[(1-ethylpiperidin-4-yl)methylamino]-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate is sourced from PubChem (CID 87903484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).