2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(4-methylsulfonylphenyl)ethanol

C21H23FN2O3S — CID 53251250

IUPAC2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(4-methylsulfonylphenyl)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)(CC2CCCC2)c2cc3cc(F)cnc3[nH]2)cc1
InChIInChI=1S/C21H23FN2O3S/c1-28(26,27)18-8-6-16(7-9-18)21(25,12-14-4-2-3-5-14)19-11-15-10-17(22)13-23-20(15)24-19/h6-11,13-14,25H,2-5,12H2,1H3,(H,23,24)
InChIKeyRYIGAWYOGZOVGZ-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.92
Rot. Bonds5

About 2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(4-methylsulfonylphenyl)ethanol

2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(4-methylsulfonylphenyl)ethanol (PubChem CID 53251250) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(4-methylsulfonylphenyl)ethanol.

Molecular Properties

Compound Name2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(4-methylsulfonylphenyl)ethanol
PubChem CID53251250
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(4-methylsulfonylphenyl)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)(CC2CCCC2)c2cc3cc(F)cnc3[nH]2)cc1
InChIInChI=1S/C21H23FN2O3S/c1-28(26,27)18-8-6-16(7-9-18)21(25,12-14-4-2-3-5-14)19-11-15-10-17(22)13-23-20(15)24-19/h6-11,13-14,25H,2-5,12H2,1H3,(H,23,24)
InChIKeyRYIGAWYOGZOVGZ-UHFFFAOYSA-N
XLogP3.92
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(4-methylsulfonylphenyl)ethanol?
The IUPAC name of 2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(4-methylsulfonylphenyl)ethanol (CID 53251250) is 2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(4-methylsulfonylphenyl)ethanol.
What is the SMILES notation for 2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(4-methylsulfonylphenyl)ethanol?
The canonical SMILES for 2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(4-methylsulfonylphenyl)ethanol is CS(=O)(=O)c1ccc(C(O)(CC2CCCC2)c2cc3cc(F)cnc3[nH]2)cc1.
What is the InChIKey of 2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(4-methylsulfonylphenyl)ethanol?
The InChIKey is RYIGAWYOGZOVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-28(26,27)18-8-6-16(7-9-18)21(25,12-14-4-2-3-5-14)19-11-15-10-17(22)13-23-20(15)24-19/h6-11,13-14,25H,2-5,12H2,1H3,(H,23,24).
What are the key properties of 2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(4-methylsulfonylphenyl)ethanol?
2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(4-methylsulfonylphenyl)ethanol has a molecular weight of 402.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-(4-methylsulfonylphenyl)ethanol is sourced from PubChem (CID 53251250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).