4-(1-benzofuran-7-yl)-1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperazin-1-ium

C23H23FN3O+ — CID 19844773

IUPAC4-(1-benzofuran-7-yl)-1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperazin-1-ium
SMILESC[N+]1(c2ccc(-c3ccc(F)cc3)[nH]2)CCN(c2cccc3ccoc23)CC1
InChIInChI=1S/C23H23FN3O/c1-27(22-10-9-20(25-22)17-5-7-19(24)8-6-17)14-12-26(13-15-27)21-4-2-3-18-11-16-28-23(18)21/h2-11,16,25H,12-15H2,1H3/q+1
InChIKeySXKLSGJKIVSNOG-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.02
Rot. Bonds3

About 4-(1-benzofuran-7-yl)-1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperazin-1-ium

4-(1-benzofuran-7-yl)-1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperazin-1-ium (PubChem CID 19844773) has the molecular formula C23H23FN3O+ and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-(1-benzofuran-7-yl)-1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperazin-1-ium.

Molecular Properties

Compound Name4-(1-benzofuran-7-yl)-1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperazin-1-ium
PubChem CID19844773
Molecular FormulaC23H23FN3O+
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name4-(1-benzofuran-7-yl)-1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperazin-1-ium
SMILESC[N+]1(c2ccc(-c3ccc(F)cc3)[nH]2)CCN(c2cccc3ccoc23)CC1
InChIInChI=1S/C23H23FN3O/c1-27(22-10-9-20(25-22)17-5-7-19(24)8-6-17)14-12-26(13-15-27)21-4-2-3-18-11-16-28-23(18)21/h2-11,16,25H,12-15H2,1H3/q+1
InChIKeySXKLSGJKIVSNOG-UHFFFAOYSA-N
XLogP5.02
TPSA32.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-7-yl)-1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperazin-1-ium?
The IUPAC name of 4-(1-benzofuran-7-yl)-1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperazin-1-ium (CID 19844773) is 4-(1-benzofuran-7-yl)-1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperazin-1-ium.
What is the SMILES notation for 4-(1-benzofuran-7-yl)-1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperazin-1-ium?
The canonical SMILES for 4-(1-benzofuran-7-yl)-1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperazin-1-ium is C[N+]1(c2ccc(-c3ccc(F)cc3)[nH]2)CCN(c2cccc3ccoc23)CC1.
What is the InChIKey of 4-(1-benzofuran-7-yl)-1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperazin-1-ium?
The InChIKey is SXKLSGJKIVSNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN3O/c1-27(22-10-9-20(25-22)17-5-7-19(24)8-6-17)14-12-26(13-15-27)21-4-2-3-18-11-16-28-23(18)21/h2-11,16,25H,12-15H2,1H3/q+1.
What are the key properties of 4-(1-benzofuran-7-yl)-1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperazin-1-ium?
4-(1-benzofuran-7-yl)-1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperazin-1-ium has a molecular weight of 376.46 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-7-yl)-1-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-methylpiperazin-1-ium is sourced from PubChem (CID 19844773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).