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

C25H25FN4O — CID 11247047

IUPAC5-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carbonitrile
SMILESN#Cc1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)ccc2o1
InChIInChI=1S/C25H25FN4O/c26-20-4-6-24-23(15-20)18(17-28-24)3-1-2-8-29-9-11-30(12-10-29)21-5-7-25-19(13-21)14-22(16-27)31-25/h4-7,13-15,17,28H,1-3,8-12H2
InChIKeyMXKGLSUKUMBHHW-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.07
Rot. Bonds6

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

5-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carbonitrile (PubChem CID 11247047) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is 5-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carbonitrile
PubChem CID11247047
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name5-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carbonitrile
SMILESN#Cc1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)ccc2o1
InChIInChI=1S/C25H25FN4O/c26-20-4-6-24-23(15-20)18(17-28-24)3-1-2-8-29-9-11-30(12-10-29)21-5-7-25-19(13-21)14-22(16-27)31-25/h4-7,13-15,17,28H,1-3,8-12H2
InChIKeyMXKGLSUKUMBHHW-UHFFFAOYSA-N
XLogP5.07
TPSA59.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carbonitrile?
The IUPAC name of 5-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carbonitrile (CID 11247047) is 5-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 5-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carbonitrile?
The canonical SMILES for 5-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carbonitrile is N#Cc1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)ccc2o1.
What is the InChIKey of 5-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carbonitrile?
The InChIKey is MXKGLSUKUMBHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O/c26-20-4-6-24-23(15-20)18(17-28-24)3-1-2-8-29-9-11-30(12-10-29)21-5-7-25-19(13-21)14-22(16-27)31-25/h4-7,13-15,17,28H,1-3,8-12H2.
What are the key properties of 5-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carbonitrile?
5-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carbonitrile has a molecular weight of 416.50 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 11247047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).