bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate

C48H54N4O6 — CID 57287339

About bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate

bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate (PubChem CID 57287339) has the molecular formula C48H54N4O6 and a molecular weight of 782.98 g/mol. Its IUPAC name is bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate.

Molecular Properties

• Compound Name: bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate
• PubChem CID: 57287339
• Molecular Formula: C48H54N4O6
• Molecular Weight: 782.98 g/mol
• Exact Mass: 782.40
• IUPAC Name: bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate
• SMILES: O=C(OC(COc1cccc2[nH]ccc12)CN1CCC(Cc2ccccc2)CC1)C(=O)OC(COc1cccc2[nH]ccc12)CN1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C48H54N4O6/c53-47(57-39(33-55-45-15-7-13-43-41(45)17-23-49-43)31-51-25-19-37(20-26-51)29-35-9-3-1-4-10-35)48(54)58-40(34-56-46-16-8-14-44-42(46)18-24-50-44)32-52-27-21-38(22-28-52)30-36-11-5-2-6-12-36/h1-18,23-24,37-40,49-50H,19-22,25-34H2
• InChIKey: WTCAGOSOVXPVMC-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 109.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.98
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate?

The IUPAC name of bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate (CID 57287339) is bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate.

What is the SMILES notation for bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate?

The canonical SMILES for bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate is O=C(OC(COc1cccc2[nH]ccc12)CN1CCC(Cc2ccccc2)CC1)C(=O)OC(COc1cccc2[nH]ccc12)CN1CCC(Cc2ccccc2)CC1.

What is the InChIKey of bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate?

The InChIKey is WTCAGOSOVXPVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N4O6/c53-47(57-39(33-55-45-15-7-13-43-41(45)17-23-49-43)31-51-25-19-37(20-26-51)29-35-9-3-1-4-10-35)48(54)58-40(34-56-46-16-8-14-44-42(46)18-24-50-44)32-52-27-21-38(22-28-52)30-36-11-5-2-6-12-36/h1-18,23-24,37-40,49-50H,19-22,25-34H2.

What are the key properties of bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate?

bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate has a molecular weight of 782.98 g/mol, XLogP of 7.84, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl] oxalate is sourced from PubChem (CID 57287339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).