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

C26H27N5O2 — CID 11295263

IUPAC4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5oc(C(N)=O)cc45)CC3)c2c1
InChIInChI=1S/C26H27N5O2/c27-16-18-7-8-22-20(14-18)19(17-29-22)4-1-2-9-30-10-12-31(13-11-30)23-5-3-6-24-21(23)15-25(33-24)26(28)32/h3,5-8,14-15,17,29H,1-2,4,9-13H2,(H2,28,32)
InChIKeyWVUXEQNDACAHHK-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.03
Rot. Bonds7

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

4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 11295263) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID11295263
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5oc(C(N)=O)cc45)CC3)c2c1
InChIInChI=1S/C26H27N5O2/c27-16-18-7-8-22-20(14-18)19(17-29-22)4-1-2-9-30-10-12-31(13-11-30)23-5-3-6-24-21(23)15-25(33-24)26(28)32/h3,5-8,14-15,17,29H,1-2,4,9-13H2,(H2,28,32)
InChIKeyWVUXEQNDACAHHK-UHFFFAOYSA-N
XLogP4.03
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 11295263) is 4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5oc(C(N)=O)cc45)CC3)c2c1.
What is the InChIKey of 4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is WVUXEQNDACAHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c27-16-18-7-8-22-20(14-18)19(17-29-22)4-1-2-9-30-10-12-31(13-11-30)23-5-3-6-24-21(23)15-25(33-24)26(28)32/h3,5-8,14-15,17,29H,1-2,4,9-13H2,(H2,28,32).
What are the key properties of 4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 11295263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).