1-[1-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone

C23H19ClF3N3O2S — CID 150792571

IUPAC1-[1-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(C1)CN(c1ncc(Cl)s1)c1ccc(Oc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C23H19ClF3N3O2S/c1-14(31)29-8-7-22(12-29)13-30(21-28-11-20(24)33-21)19-6-5-17(10-18(19)22)32-16-4-2-3-15(9-16)23(25,26)27/h2-6,9-11H,7-8,12-13H2,1H3
InChIKeyKEDSYVNQFYIBPT-UHFFFAOYSA-N
MW493.94 g/mol
LogP6.25
Rot. Bonds3

About 1-[1-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone

1-[1-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone (PubChem CID 150792571) has the molecular formula C23H19ClF3N3O2S and a molecular weight of 493.94 g/mol. Its IUPAC name is 1-[1-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[1-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
PubChem CID150792571
Molecular FormulaC23H19ClF3N3O2S
Molecular Weight493.94 g/mol
Exact Mass493.08
IUPAC Name1-[1-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(C1)CN(c1ncc(Cl)s1)c1ccc(Oc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C23H19ClF3N3O2S/c1-14(31)29-8-7-22(12-29)13-30(21-28-11-20(24)33-21)19-6-5-17(10-18(19)22)32-16-4-2-3-15(9-16)23(25,26)27/h2-6,9-11H,7-8,12-13H2,1H3
InChIKeyKEDSYVNQFYIBPT-UHFFFAOYSA-N
XLogP6.25
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.94
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
The IUPAC name of 1-[1-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone (CID 150792571) is 1-[1-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[1-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
The canonical SMILES for 1-[1-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone is CC(=O)N1CCC2(C1)CN(c1ncc(Cl)s1)c1ccc(Oc3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of 1-[1-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
The InChIKey is KEDSYVNQFYIBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O2S/c1-14(31)29-8-7-22(12-29)13-30(21-28-11-20(24)33-21)19-6-5-17(10-18(19)22)32-16-4-2-3-15(9-16)23(25,26)27/h2-6,9-11H,7-8,12-13H2,1H3.
What are the key properties of 1-[1-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
1-[1-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone has a molecular weight of 493.94 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone is sourced from PubChem (CID 150792571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).