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

C26H27N5O3 — CID 86278983

IUPAC5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-4-oxidopiperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2[nH]cc(CCCC[N+]3([O-])CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIInChI=1S/C26H27N5O3/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-10-31(33)11-8-30(9-12-31)21-5-7-24-20(14-21)15-25(34-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)
InChIKeyDKWPFIBBZGAEFR-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.04
Rot. Bonds7

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

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-4-oxidopiperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 86278983) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-4-oxidopiperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-4-oxidopiperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide
PubChem CID86278983
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-4-oxidopiperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2[nH]cc(CCCC[N+]3([O-])CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIInChI=1S/C26H27N5O3/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-10-31(33)11-8-30(9-12-31)21-5-7-24-20(14-21)15-25(34-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)
InChIKeyDKWPFIBBZGAEFR-UHFFFAOYSA-N
XLogP4.04
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-4-oxidopiperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-4-oxidopiperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide (CID 86278983) is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-4-oxidopiperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-4-oxidopiperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-4-oxidopiperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide is N#Cc1ccc2[nH]cc(CCCC[N+]3([O-])CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1.
What is the InChIKey of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-4-oxidopiperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is DKWPFIBBZGAEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-10-31(33)11-8-30(9-12-31)21-5-7-24-20(14-21)15-25(34-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32).
What are the key properties of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-4-oxidopiperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide?
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-4-oxidopiperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]-4-oxidopiperazin-4-ium-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 86278983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).