3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1-(4-chlorophenyl)sulfonyl-5-fluoroindole

C22H20ClFN2O2S — CID 21189634

IUPAC3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1-(4-chlorophenyl)sulfonyl-5-fluoroindole
SMILESO=S(=O)(c1ccc(Cl)cc1)n1cc(C2=CCN3CCCC3C2)c2cc(F)ccc21
InChIInChI=1S/C22H20ClFN2O2S/c23-16-3-6-19(7-4-16)29(27,28)26-14-21(20-13-17(24)5-8-22(20)26)15-9-11-25-10-1-2-18(25)12-15/h3-9,13-14,18H,1-2,10-12H2
InChIKeyJREOGUCNVZKMEZ-UHFFFAOYSA-N
MW430.93 g/mol
LogP4.92
Rot. Bonds3

About 3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1-(4-chlorophenyl)sulfonyl-5-fluoroindole

3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1-(4-chlorophenyl)sulfonyl-5-fluoroindole (PubChem CID 21189634) has the molecular formula C22H20ClFN2O2S and a molecular weight of 430.93 g/mol. Its IUPAC name is 3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1-(4-chlorophenyl)sulfonyl-5-fluoroindole.

Molecular Properties

Compound Name3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1-(4-chlorophenyl)sulfonyl-5-fluoroindole
PubChem CID21189634
Molecular FormulaC22H20ClFN2O2S
Molecular Weight430.93 g/mol
Exact Mass430.09
IUPAC Name3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1-(4-chlorophenyl)sulfonyl-5-fluoroindole
SMILESO=S(=O)(c1ccc(Cl)cc1)n1cc(C2=CCN3CCCC3C2)c2cc(F)ccc21
InChIInChI=1S/C22H20ClFN2O2S/c23-16-3-6-19(7-4-16)29(27,28)26-14-21(20-13-17(24)5-8-22(20)26)15-9-11-25-10-1-2-18(25)12-15/h3-9,13-14,18H,1-2,10-12H2
InChIKeyJREOGUCNVZKMEZ-UHFFFAOYSA-N
XLogP4.92
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1-(4-chlorophenyl)sulfonyl-5-fluoroindole?
The IUPAC name of 3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1-(4-chlorophenyl)sulfonyl-5-fluoroindole (CID 21189634) is 3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1-(4-chlorophenyl)sulfonyl-5-fluoroindole.
What is the SMILES notation for 3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1-(4-chlorophenyl)sulfonyl-5-fluoroindole?
The canonical SMILES for 3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1-(4-chlorophenyl)sulfonyl-5-fluoroindole is O=S(=O)(c1ccc(Cl)cc1)n1cc(C2=CCN3CCCC3C2)c2cc(F)ccc21.
What is the InChIKey of 3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1-(4-chlorophenyl)sulfonyl-5-fluoroindole?
The InChIKey is JREOGUCNVZKMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O2S/c23-16-3-6-19(7-4-16)29(27,28)26-14-21(20-13-17(24)5-8-22(20)26)15-9-11-25-10-1-2-18(25)12-15/h3-9,13-14,18H,1-2,10-12H2.
What are the key properties of 3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1-(4-chlorophenyl)sulfonyl-5-fluoroindole?
3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1-(4-chlorophenyl)sulfonyl-5-fluoroindole has a molecular weight of 430.93 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1-(4-chlorophenyl)sulfonyl-5-fluoroindole is sourced from PubChem (CID 21189634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).