2,2-difluoro-1-(1-methylindol-5-yl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol

C23H26F2N2O3S — CID 166441518

IUPAC2,2-difluoro-1-(1-methylindol-5-yl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
SMILESCc1ccc(S(=O)(=O)N2CCC(C(F)(F)C(O)c3ccc4c(ccn4C)c3)CC2)cc1
InChIInChI=1S/C23H26F2N2O3S/c1-16-3-6-20(7-4-16)31(29,30)27-13-10-19(11-14-27)23(24,25)22(28)18-5-8-21-17(15-18)9-12-26(21)2/h3-9,12,15,19,22,28H,10-11,13-14H2,1-2H3
InChIKeyNJBPPFFPULXAGL-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.26
Rot. Bonds5

About 2,2-difluoro-1-(1-methylindol-5-yl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol

2,2-difluoro-1-(1-methylindol-5-yl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol (PubChem CID 166441518) has the molecular formula C23H26F2N2O3S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2,2-difluoro-1-(1-methylindol-5-yl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol.

Molecular Properties

Compound Name2,2-difluoro-1-(1-methylindol-5-yl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
PubChem CID166441518
Molecular FormulaC23H26F2N2O3S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC Name2,2-difluoro-1-(1-methylindol-5-yl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
SMILESCc1ccc(S(=O)(=O)N2CCC(C(F)(F)C(O)c3ccc4c(ccn4C)c3)CC2)cc1
InChIInChI=1S/C23H26F2N2O3S/c1-16-3-6-20(7-4-16)31(29,30)27-13-10-19(11-14-27)23(24,25)22(28)18-5-8-21-17(15-18)9-12-26(21)2/h3-9,12,15,19,22,28H,10-11,13-14H2,1-2H3
InChIKeyNJBPPFFPULXAGL-UHFFFAOYSA-N
XLogP4.26
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(1-methylindol-5-yl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol?
The IUPAC name of 2,2-difluoro-1-(1-methylindol-5-yl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol (CID 166441518) is 2,2-difluoro-1-(1-methylindol-5-yl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol.
What is the SMILES notation for 2,2-difluoro-1-(1-methylindol-5-yl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol?
The canonical SMILES for 2,2-difluoro-1-(1-methylindol-5-yl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol is Cc1ccc(S(=O)(=O)N2CCC(C(F)(F)C(O)c3ccc4c(ccn4C)c3)CC2)cc1.
What is the InChIKey of 2,2-difluoro-1-(1-methylindol-5-yl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol?
The InChIKey is NJBPPFFPULXAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O3S/c1-16-3-6-20(7-4-16)31(29,30)27-13-10-19(11-14-27)23(24,25)22(28)18-5-8-21-17(15-18)9-12-26(21)2/h3-9,12,15,19,22,28H,10-11,13-14H2,1-2H3.
What are the key properties of 2,2-difluoro-1-(1-methylindol-5-yl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol?
2,2-difluoro-1-(1-methylindol-5-yl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol has a molecular weight of 448.54 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(1-methylindol-5-yl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol is sourced from PubChem (CID 166441518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).