1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one

C39H36FN3OS — CID 4049531

About 1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one

1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 4049531) has the molecular formula C39H36FN3OS and a molecular weight of 613.80 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one
• PubChem CID: 4049531
• Molecular Formula: C39H36FN3OS
• Molecular Weight: 613.80 g/mol
• Exact Mass: 613.26
• IUPAC Name: 1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one
• SMILES: O=C(CC(c1ccsc1)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C39H36FN3OS/c40-33-17-15-29(16-18-33)26-43-27-36(34-13-7-8-14-37(34)43)35(32-19-24-45-28-32)25-38(44)41-20-22-42(23-21-41)39(30-9-3-1-4-10-30)31-11-5-2-6-12-31/h1-19,24,27-28,35,39H,20-23,25-26H2
• InChIKey: WJFQYGWAPRMFOO-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 28.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.80
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one?

The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one (CID 4049531) is 1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one.

What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one?

The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one is O=C(CC(c1ccsc1)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one?

The InChIKey is WJFQYGWAPRMFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36FN3OS/c40-33-17-15-29(16-18-33)26-43-27-36(34-13-7-8-14-37(34)43)35(32-19-24-45-28-32)25-38(44)41-20-22-42(23-21-41)39(30-9-3-1-4-10-30)31-11-5-2-6-12-31/h1-19,24,27-28,35,39H,20-23,25-26H2.

What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one?

1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 613.80 g/mol, XLogP of 8.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 4049531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).