ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate;3-[4-[4-(2-methyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C54H58N8O4 — CID 157078231

About ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate;3-[4-[4-(2-methyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate;3-[4-[4-(2-methyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 157078231) has the molecular formula C54H58N8O4 and a molecular weight of 883.11 g/mol. Its IUPAC name is ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate;3-[4-[4-(2-methyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate;3-[4-[4-(2-methyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
• PubChem CID: 157078231
• Molecular Formula: C54H58N8O4
• Molecular Weight: 883.11 g/mol
• Exact Mass: 882.46
• IUPAC Name: ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate;3-[4-[4-(2-methyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
• SMILES: CCOC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1.Cc1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1
• InChI: InChI=1S/C28H30N4O3.C26H28N4O/c1-2-34-28(33)27-17-22-16-23(7-9-26(22)35-27)32-13-11-31(12-14-32)10-4-3-5-21-19-30-25-8-6-20(18-29)15-24(21)25;1-19-14-22-16-23(6-8-26(22)31-19)30-12-10-29(11-13-30)9-3-2-4-21-18-28-25-7-5-20(17-27)15-24(21)25/h6-9,15-17,19,30H,2-5,10-14H2,1H3;5-8,14-16,18,28H,2-4,9-13H2,1H3
• InChIKey: ADFOXVMEAPXBNH-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 144.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.11
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate;3-[4-[4-(2-methyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 157078231) is ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate;3-[4-[4-(2-methyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

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

The canonical SMILES for ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate;3-[4-[4-(2-methyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is CCOC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1.Cc1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1.

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

The InChIKey is ADFOXVMEAPXBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3.C26H28N4O/c1-2-34-28(33)27-17-22-16-23(7-9-26(22)35-27)32-13-11-31(12-14-32)10-4-3-5-21-19-30-25-8-6-20(18-29)15-24(21)25;1-19-14-22-16-23(6-8-26(22)31-19)30-12-10-29(11-13-30)9-3-2-4-21-18-28-25-7-5-20(17-27)15-24(21)25/h6-9,15-17,19,30H,2-5,10-14H2,1H3;5-8,14-16,18,28H,2-4,9-13H2,1H3.

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

ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate;3-[4-[4-(2-methyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 883.11 g/mol, XLogP of 10.35, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate;3-[4-[4-(2-methyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 157078231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).