5-[4-[4-[1-[[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]methyl]-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide

C40H42N8O4 — CID 86345961

About 5-[4-[4-[1-[[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]methyl]-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide

5-[4-[4-[1-[[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]methyl]-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 86345961) has the molecular formula C40H42N8O4 and a molecular weight of 698.83 g/mol. Its IUPAC name is 5-[4-[4-[1-[[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]methyl]-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[4-[1-[[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]methyl]-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 86345961
• Molecular Formula: C40H42N8O4
• Molecular Weight: 698.83 g/mol
• Exact Mass: 698.33
• IUPAC Name: 5-[4-[4-[1-[[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]methyl]-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
• SMILES: N#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(N)=O)cc4c3)CC1)cn2CN1CCN(c2ccc3oc(C(N)=O)cc3c2)CC1
• InChI: InChI=1S/C40H42N8O4/c41-24-27-4-7-34-33(19-27)28(3-1-2-10-44-11-15-46(16-12-44)31-5-8-35-29(20-31)22-37(51-35)39(42)49)25-48(34)26-45-13-17-47(18-14-45)32-6-9-36-30(21-32)23-38(52-36)40(43)50/h4-9,19-23,25H,1-3,10-18,26H2,(H2,42,49)(H2,43,50)
• InChIKey: DBDKAVGLSPIFMP-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 154.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.83
LogP ≤ 5	5.13
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 5-[4-[4-[1-[[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]methyl]-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-[4-[4-[1-[[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]methyl]-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 86345961) is 5-[4-[4-[1-[[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]methyl]-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-[4-[4-[1-[[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]methyl]-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-[4-[4-[1-[[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]methyl]-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is N#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(N)=O)cc4c3)CC1)cn2CN1CCN(c2ccc3oc(C(N)=O)cc3c2)CC1.

What is the InChIKey of 5-[4-[4-[1-[[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]methyl]-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?

The InChIKey is DBDKAVGLSPIFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N8O4/c41-24-27-4-7-34-33(19-27)28(3-1-2-10-44-11-15-46(16-12-44)31-5-8-35-29(20-31)22-37(51-35)39(42)49)25-48(34)26-45-13-17-47(18-14-45)32-6-9-36-30(21-32)23-38(52-36)40(43)50/h4-9,19-23,25H,1-3,10-18,26H2,(H2,42,49)(H2,43,50).

What are the key properties of 5-[4-[4-[1-[[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]methyl]-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?

5-[4-[4-[1-[[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]methyl]-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 698.83 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[1-[[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]methyl]-5-cyanoindol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 86345961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).