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

C28H30N4O4 — CID 145173297

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

ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate (PubChem CID 145173297) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
• PubChem CID: 145173297
• Molecular Formula: C28H30N4O4
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.23
• IUPAC Name: ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
• SMILES: CCOC(=O)c1cc2cc(N3CCN(CCCC(O)c4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1
• InChI: InChI=1S/C28H30N4O4/c1-2-35-28(34)27-16-20-15-21(6-8-26(20)36-27)32-12-10-31(11-13-32)9-3-4-25(33)23-18-30-24-7-5-19(17-29)14-22(23)24/h5-8,14-16,18,25,30,33H,2-4,9-13H2,1H3
• InChIKey: YMUSBWDVCZRTAE-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 105.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate (CID 145173297) is ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate.

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

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

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

The InChIKey is YMUSBWDVCZRTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-2-35-28(34)27-16-20-15-21(6-8-26(20)36-27)32-12-10-31(11-13-32)9-3-4-25(33)23-18-30-24-7-5-19(17-29)14-22(23)24/h5-8,14-16,18,25,30,33H,2-4,9-13H2,1H3.

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

ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 145173297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).