3-(7-ethyl-1H-indol-3-yl)-3-thiophen-3-yl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

C28H28F3N3OS — CID 4150774

About 3-(7-ethyl-1H-indol-3-yl)-3-thiophen-3-yl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

3-(7-ethyl-1H-indol-3-yl)-3-thiophen-3-yl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 4150774) has the molecular formula C28H28F3N3OS and a molecular weight of 511.61 g/mol. Its IUPAC name is 3-(7-ethyl-1H-indol-3-yl)-3-thiophen-3-yl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(7-ethyl-1H-indol-3-yl)-3-thiophen-3-yl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
• PubChem CID: 4150774
• Molecular Formula: C28H28F3N3OS
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.19
• IUPAC Name: 3-(7-ethyl-1H-indol-3-yl)-3-thiophen-3-yl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
• SMILES: CCc1cccc2c(C(CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3ccsc3)c[nH]c12
• InChI: InChI=1S/C28H28F3N3OS/c1-2-19-5-3-8-23-25(17-32-27(19)23)24(20-9-14-36-18-20)16-26(35)34-12-10-33(11-13-34)22-7-4-6-21(15-22)28(29,30)31/h3-9,14-15,17-18,24,32H,2,10-13,16H2,1H3
• InChIKey: KFLQFOAGYXQEFU-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(7-ethyl-1H-indol-3-yl)-3-thiophen-3-yl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-(7-ethyl-1H-indol-3-yl)-3-thiophen-3-yl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 4150774) is 3-(7-ethyl-1H-indol-3-yl)-3-thiophen-3-yl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-(7-ethyl-1H-indol-3-yl)-3-thiophen-3-yl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-(7-ethyl-1H-indol-3-yl)-3-thiophen-3-yl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is CCc1cccc2c(C(CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3ccsc3)c[nH]c12.

What is the InChIKey of 3-(7-ethyl-1H-indol-3-yl)-3-thiophen-3-yl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?

The InChIKey is KFLQFOAGYXQEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3OS/c1-2-19-5-3-8-23-25(17-32-27(19)23)24(20-9-14-36-18-20)16-26(35)34-12-10-33(11-13-34)22-7-4-6-21(15-22)28(29,30)31/h3-9,14-15,17-18,24,32H,2,10-13,16H2,1H3.

What are the key properties of 3-(7-ethyl-1H-indol-3-yl)-3-thiophen-3-yl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?

3-(7-ethyl-1H-indol-3-yl)-3-thiophen-3-yl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 511.61 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-ethyl-1H-indol-3-yl)-3-thiophen-3-yl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4150774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).