2-[2-(4-fluorophenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]ethanol

C24H28FN3O2 — CID 14198553

IUPAC2-[2-(4-fluorophenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]ethanol
SMILESCOc1ccccc1N1CCN(Cc2ccc(-c3ccc(F)cc3)n2CCO)CC1
InChIInChI=1S/C24H28FN3O2/c1-30-24-5-3-2-4-23(24)27-14-12-26(13-15-27)18-21-10-11-22(28(21)16-17-29)19-6-8-20(25)9-7-19/h2-11,29H,12-18H2,1H3
InChIKeyFYHOYGUHSFBYTB-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.62
Rot. Bonds7

About 2-[2-(4-fluorophenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]ethanol

2-[2-(4-fluorophenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]ethanol (PubChem CID 14198553) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]ethanol.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]ethanol
PubChem CID14198553
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name2-[2-(4-fluorophenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]ethanol
SMILESCOc1ccccc1N1CCN(Cc2ccc(-c3ccc(F)cc3)n2CCO)CC1
InChIInChI=1S/C24H28FN3O2/c1-30-24-5-3-2-4-23(24)27-14-12-26(13-15-27)18-21-10-11-22(28(21)16-17-29)19-6-8-20(25)9-7-19/h2-11,29H,12-18H2,1H3
InChIKeyFYHOYGUHSFBYTB-UHFFFAOYSA-N
XLogP3.62
TPSA40.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]ethanol?
The IUPAC name of 2-[2-(4-fluorophenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]ethanol (CID 14198553) is 2-[2-(4-fluorophenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]ethanol.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]ethanol?
The canonical SMILES for 2-[2-(4-fluorophenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]ethanol is COc1ccccc1N1CCN(Cc2ccc(-c3ccc(F)cc3)n2CCO)CC1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]ethanol?
The InChIKey is FYHOYGUHSFBYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-30-24-5-3-2-4-23(24)27-14-12-26(13-15-27)18-21-10-11-22(28(21)16-17-29)19-6-8-20(25)9-7-19/h2-11,29H,12-18H2,1H3.
What are the key properties of 2-[2-(4-fluorophenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]ethanol?
2-[2-(4-fluorophenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]ethanol has a molecular weight of 409.51 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyrrol-1-yl]ethanol is sourced from PubChem (CID 14198553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).