3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one

C33H32FN3O2S — CID 3546929

About 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one

3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 3546929) has the molecular formula C33H32FN3O2S and a molecular weight of 553.70 g/mol. Its IUPAC name is 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

• Compound Name: 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
• PubChem CID: 3546929
• Molecular Formula: C33H32FN3O2S
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.22
• IUPAC Name: 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
• SMILES: COc1ccccc1N1CCN(C(=O)CC(c2ccsc2)c2cn(Cc3ccc(F)cc3)c3ccccc23)CC1
• InChI: InChI=1S/C33H32FN3O2S/c1-39-32-9-5-4-8-31(32)35-15-17-36(18-16-35)33(38)20-28(25-14-19-40-23-25)29-22-37(30-7-3-2-6-27(29)30)21-24-10-12-26(34)13-11-24/h2-14,19,22-23,28H,15-18,20-21H2,1H3
• InChIKey: JKKPDUCCGKPIFB-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 37.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?

The IUPAC name of 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one (CID 3546929) is 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one.

What is the SMILES notation for 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?

The canonical SMILES for 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one is COc1ccccc1N1CCN(C(=O)CC(c2ccsc2)c2cn(Cc3ccc(F)cc3)c3ccccc23)CC1.

What is the InChIKey of 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?

The InChIKey is JKKPDUCCGKPIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O2S/c1-39-32-9-5-4-8-31(32)35-15-17-36(18-16-35)33(38)20-28(25-14-19-40-23-25)29-22-37(30-7-3-2-6-27(29)30)21-24-10-12-26(34)13-11-24/h2-14,19,22-23,28H,15-18,20-21H2,1H3.

What are the key properties of 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?

3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 553.70 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 3546929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).