3-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-5-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindole

C25H27FN2O2S — CID 20666239

IUPAC3-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-5-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindole
SMILESCc1cc(C)c(S(=O)(=O)n2cc(C3=CCN4CCC[C@@H]4C3)c3cc(F)ccc32)c(C)c1
InChIInChI=1S/C25H27FN2O2S/c1-16-11-17(2)25(18(3)12-16)31(29,30)28-15-23(22-14-20(26)6-7-24(22)28)19-8-10-27-9-4-5-21(27)13-19/h6-8,11-12,14-15,21H,4-5,9-10,13H2,1-3H3/t21-/m1/s1
InChIKeySWUQYDHJKUCUKK-OAQYLSRUSA-N
MW438.57 g/mol
LogP5.19
Rot. Bonds3

About 3-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-5-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindole

3-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-5-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindole (PubChem CID 20666239) has the molecular formula C25H27FN2O2S and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-5-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindole.

Molecular Properties

Compound Name3-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-5-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindole
PubChem CID20666239
Molecular FormulaC25H27FN2O2S
Molecular Weight438.57 g/mol
Exact Mass438.18
IUPAC Name3-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-5-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindole
SMILESCc1cc(C)c(S(=O)(=O)n2cc(C3=CCN4CCC[C@@H]4C3)c3cc(F)ccc32)c(C)c1
InChIInChI=1S/C25H27FN2O2S/c1-16-11-17(2)25(18(3)12-16)31(29,30)28-15-23(22-14-20(26)6-7-24(22)28)19-8-10-27-9-4-5-21(27)13-19/h6-8,11-12,14-15,21H,4-5,9-10,13H2,1-3H3/t21-/m1/s1
InChIKeySWUQYDHJKUCUKK-OAQYLSRUSA-N
XLogP5.19
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-5-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindole?
The IUPAC name of 3-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-5-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindole (CID 20666239) is 3-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-5-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindole.
What is the SMILES notation for 3-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-5-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindole?
The canonical SMILES for 3-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-5-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindole is Cc1cc(C)c(S(=O)(=O)n2cc(C3=CCN4CCC[C@@H]4C3)c3cc(F)ccc32)c(C)c1.
What is the InChIKey of 3-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-5-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindole?
The InChIKey is SWUQYDHJKUCUKK-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27FN2O2S/c1-16-11-17(2)25(18(3)12-16)31(29,30)28-15-23(22-14-20(26)6-7-24(22)28)19-8-10-27-9-4-5-21(27)13-19/h6-8,11-12,14-15,21H,4-5,9-10,13H2,1-3H3/t21-/m1/s1.
What are the key properties of 3-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-5-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindole?
3-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-5-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindole has a molecular weight of 438.57 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-5-fluoro-1-(2,4,6-trimethylphenyl)sulfonylindole is sourced from PubChem (CID 20666239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).