4-chloro-3-(3,3-difluorocyclopentyl)-1-[4-(1,1-difluoroethyl)phenyl]sulfonylindole

C21H18ClF4NO2S — CID 176557149

IUPAC4-chloro-3-(3,3-difluorocyclopentyl)-1-[4-(1,1-difluoroethyl)phenyl]sulfonylindole
SMILESCC(F)(F)c1ccc(S(=O)(=O)n2cc(C3CCC(F)(F)C3)c3c(Cl)cccc32)cc1
InChIInChI=1S/C21H18ClF4NO2S/c1-20(23,24)14-5-7-15(8-6-14)30(28,29)27-12-16(13-9-10-21(25,26)11-13)19-17(22)3-2-4-18(19)27/h2-8,12-13H,9-11H2,1H3
InChIKeyCVQAFHAXXBNRPN-UHFFFAOYSA-N
MW459.89 g/mol
LogP6.55
Rot. Bonds4

About 4-chloro-3-(3,3-difluorocyclopentyl)-1-[4-(1,1-difluoroethyl)phenyl]sulfonylindole

4-chloro-3-(3,3-difluorocyclopentyl)-1-[4-(1,1-difluoroethyl)phenyl]sulfonylindole (PubChem CID 176557149) has the molecular formula C21H18ClF4NO2S and a molecular weight of 459.89 g/mol. Its IUPAC name is 4-chloro-3-(3,3-difluorocyclopentyl)-1-[4-(1,1-difluoroethyl)phenyl]sulfonylindole.

Molecular Properties

Compound Name4-chloro-3-(3,3-difluorocyclopentyl)-1-[4-(1,1-difluoroethyl)phenyl]sulfonylindole
PubChem CID176557149
Molecular FormulaC21H18ClF4NO2S
Molecular Weight459.89 g/mol
Exact Mass459.07
IUPAC Name4-chloro-3-(3,3-difluorocyclopentyl)-1-[4-(1,1-difluoroethyl)phenyl]sulfonylindole
SMILESCC(F)(F)c1ccc(S(=O)(=O)n2cc(C3CCC(F)(F)C3)c3c(Cl)cccc32)cc1
InChIInChI=1S/C21H18ClF4NO2S/c1-20(23,24)14-5-7-15(8-6-14)30(28,29)27-12-16(13-9-10-21(25,26)11-13)19-17(22)3-2-4-18(19)27/h2-8,12-13H,9-11H2,1H3
InChIKeyCVQAFHAXXBNRPN-UHFFFAOYSA-N
XLogP6.55
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.89
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3,3-difluorocyclopentyl)-1-[4-(1,1-difluoroethyl)phenyl]sulfonylindole?
The IUPAC name of 4-chloro-3-(3,3-difluorocyclopentyl)-1-[4-(1,1-difluoroethyl)phenyl]sulfonylindole (CID 176557149) is 4-chloro-3-(3,3-difluorocyclopentyl)-1-[4-(1,1-difluoroethyl)phenyl]sulfonylindole.
What is the SMILES notation for 4-chloro-3-(3,3-difluorocyclopentyl)-1-[4-(1,1-difluoroethyl)phenyl]sulfonylindole?
The canonical SMILES for 4-chloro-3-(3,3-difluorocyclopentyl)-1-[4-(1,1-difluoroethyl)phenyl]sulfonylindole is CC(F)(F)c1ccc(S(=O)(=O)n2cc(C3CCC(F)(F)C3)c3c(Cl)cccc32)cc1.
What is the InChIKey of 4-chloro-3-(3,3-difluorocyclopentyl)-1-[4-(1,1-difluoroethyl)phenyl]sulfonylindole?
The InChIKey is CVQAFHAXXBNRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4NO2S/c1-20(23,24)14-5-7-15(8-6-14)30(28,29)27-12-16(13-9-10-21(25,26)11-13)19-17(22)3-2-4-18(19)27/h2-8,12-13H,9-11H2,1H3.
What are the key properties of 4-chloro-3-(3,3-difluorocyclopentyl)-1-[4-(1,1-difluoroethyl)phenyl]sulfonylindole?
4-chloro-3-(3,3-difluorocyclopentyl)-1-[4-(1,1-difluoroethyl)phenyl]sulfonylindole has a molecular weight of 459.89 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3,3-difluorocyclopentyl)-1-[4-(1,1-difluoroethyl)phenyl]sulfonylindole is sourced from PubChem (CID 176557149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).