5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide

C26H28N5O2+ — CID 36688209

IUPAC5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIInChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)/p+1
InChIKeySGEGOXDYSFKCPT-UHFFFAOYSA-O
MW442.54 g/mol
LogP2.61
Rot. Bonds7

About 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 36688209) has the molecular formula C26H28N5O2+ and a molecular weight of 442.54 g/mol. Its IUPAC name is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide
PubChem CID36688209
Molecular FormulaC26H28N5O2+
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIInChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)/p+1
InChIKeySGEGOXDYSFKCPT-UHFFFAOYSA-O
XLogP2.61
TPSA103.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide (CID 36688209) is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide is N#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1.
What is the InChIKey of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is SGEGOXDYSFKCPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)/p+1.
What are the key properties of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide?
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 36688209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).