ethyl 5-[4-[4-(5-fluoro-1H-indol-3-yl)-4-oxobutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate

C27H28FN3O4 — CID 170858103

About ethyl 5-[4-[4-(5-fluoro-1H-indol-3-yl)-4-oxobutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate

ethyl 5-[4-[4-(5-fluoro-1H-indol-3-yl)-4-oxobutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate (PubChem CID 170858103) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is ethyl 5-[4-[4-(5-fluoro-1H-indol-3-yl)-4-oxobutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-[4-(5-fluoro-1H-indol-3-yl)-4-oxobutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
• PubChem CID: 170858103
• Molecular Formula: C27H28FN3O4
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.21
• IUPAC Name: ethyl 5-[4-[4-(5-fluoro-1H-indol-3-yl)-4-oxobutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
• SMILES: CCOC(=O)c1cc2cc(N3CCN(CCCC(=O)c4c[nH]c5ccc(F)cc45)CC3)ccc2o1
• InChI: InChI=1S/C27H28FN3O4/c1-2-34-27(33)26-15-18-14-20(6-8-25(18)35-26)31-12-10-30(11-13-31)9-3-4-24(32)22-17-29-23-7-5-19(28)16-21(22)23/h5-8,14-17,29H,2-4,9-13H2,1H3
• InChIKey: DGGHILBDJGKQQL-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 78.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(5-fluoro-1H-indol-3-yl)-4-oxobutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?

The IUPAC name of ethyl 5-[4-[4-(5-fluoro-1H-indol-3-yl)-4-oxobutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate (CID 170858103) is ethyl 5-[4-[4-(5-fluoro-1H-indol-3-yl)-4-oxobutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate.

What is the SMILES notation for ethyl 5-[4-[4-(5-fluoro-1H-indol-3-yl)-4-oxobutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?

The canonical SMILES for ethyl 5-[4-[4-(5-fluoro-1H-indol-3-yl)-4-oxobutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(N3CCN(CCCC(=O)c4c[nH]c5ccc(F)cc45)CC3)ccc2o1.

What is the InChIKey of ethyl 5-[4-[4-(5-fluoro-1H-indol-3-yl)-4-oxobutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?

The InChIKey is DGGHILBDJGKQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-2-34-27(33)26-15-18-14-20(6-8-25(18)35-26)31-12-10-30(11-13-31)9-3-4-24(32)22-17-29-23-7-5-19(28)16-21(22)23/h5-8,14-17,29H,2-4,9-13H2,1H3.

What are the key properties of ethyl 5-[4-[4-(5-fluoro-1H-indol-3-yl)-4-oxobutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?

ethyl 5-[4-[4-(5-fluoro-1H-indol-3-yl)-4-oxobutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-[4-(5-fluoro-1H-indol-3-yl)-4-oxobutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 170858103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).