2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-methyl-6-(trifluoromethyl)-1-benzofuran-5-yl]ethanol

C22H17F3N2O2 — CID 163810946

IUPAC2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-methyl-6-(trifluoromethyl)-1-benzofuran-5-yl]ethanol
SMILESCc1coc2cc(C(F)(F)F)c(C(O)CC3c4ccccc4-c4cncn43)cc12
InChIInChI=1S/C22H17F3N2O2/c1-12-10-29-21-7-17(22(23,24)25)16(6-15(12)21)20(28)8-18-13-4-2-3-5-14(13)19-9-26-11-27(18)19/h2-7,9-11,18,20,28H,8H2,1H3
InChIKeyNNELQZVGKACBMX-UHFFFAOYSA-N
MW398.38 g/mol
LogP5.65
Rot. Bonds3

About 2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-methyl-6-(trifluoromethyl)-1-benzofuran-5-yl]ethanol

2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-methyl-6-(trifluoromethyl)-1-benzofuran-5-yl]ethanol (PubChem CID 163810946) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is 2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-methyl-6-(trifluoromethyl)-1-benzofuran-5-yl]ethanol.

Molecular Properties

Compound Name2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-methyl-6-(trifluoromethyl)-1-benzofuran-5-yl]ethanol
PubChem CID163810946
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-methyl-6-(trifluoromethyl)-1-benzofuran-5-yl]ethanol
SMILESCc1coc2cc(C(F)(F)F)c(C(O)CC3c4ccccc4-c4cncn43)cc12
InChIInChI=1S/C22H17F3N2O2/c1-12-10-29-21-7-17(22(23,24)25)16(6-15(12)21)20(28)8-18-13-4-2-3-5-14(13)19-9-26-11-27(18)19/h2-7,9-11,18,20,28H,8H2,1H3
InChIKeyNNELQZVGKACBMX-UHFFFAOYSA-N
XLogP5.65
TPSA51.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-methyl-6-(trifluoromethyl)-1-benzofuran-5-yl]ethanol?
The IUPAC name of 2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-methyl-6-(trifluoromethyl)-1-benzofuran-5-yl]ethanol (CID 163810946) is 2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-methyl-6-(trifluoromethyl)-1-benzofuran-5-yl]ethanol.
What is the SMILES notation for 2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-methyl-6-(trifluoromethyl)-1-benzofuran-5-yl]ethanol?
The canonical SMILES for 2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-methyl-6-(trifluoromethyl)-1-benzofuran-5-yl]ethanol is Cc1coc2cc(C(F)(F)F)c(C(O)CC3c4ccccc4-c4cncn43)cc12.
What is the InChIKey of 2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-methyl-6-(trifluoromethyl)-1-benzofuran-5-yl]ethanol?
The InChIKey is NNELQZVGKACBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c1-12-10-29-21-7-17(22(23,24)25)16(6-15(12)21)20(28)8-18-13-4-2-3-5-14(13)19-9-26-11-27(18)19/h2-7,9-11,18,20,28H,8H2,1H3.
What are the key properties of 2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-methyl-6-(trifluoromethyl)-1-benzofuran-5-yl]ethanol?
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-methyl-6-(trifluoromethyl)-1-benzofuran-5-yl]ethanol has a molecular weight of 398.38 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-methyl-6-(trifluoromethyl)-1-benzofuran-5-yl]ethanol is sourced from PubChem (CID 163810946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).