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

C22H19ClFN3O2S — CID 150823397

IUPAC1-[1-(5-chloro-1,3-thiazol-2-yl)-5-(3-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(C1)CN(c1ncc(Cl)s1)c1ccc(Oc3cccc(F)c3)cc12
InChIInChI=1S/C22H19ClFN3O2S/c1-14(28)26-8-7-22(12-26)13-27(21-25-11-20(23)30-21)19-6-5-17(10-18(19)22)29-16-4-2-3-15(24)9-16/h2-6,9-11H,7-8,12-13H2,1H3
InChIKeyKKKIQXWGXQSAQI-UHFFFAOYSA-N
MW443.93 g/mol
LogP5.37
Rot. Bonds3

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

1-[1-(5-chloro-1,3-thiazol-2-yl)-5-(3-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone (PubChem CID 150823397) has the molecular formula C22H19ClFN3O2S and a molecular weight of 443.93 g/mol. Its IUPAC name is 1-[1-(5-chloro-1,3-thiazol-2-yl)-5-(3-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[1-(5-chloro-1,3-thiazol-2-yl)-5-(3-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
PubChem CID150823397
Molecular FormulaC22H19ClFN3O2S
Molecular Weight443.93 g/mol
Exact Mass443.09
IUPAC Name1-[1-(5-chloro-1,3-thiazol-2-yl)-5-(3-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(C1)CN(c1ncc(Cl)s1)c1ccc(Oc3cccc(F)c3)cc12
InChIInChI=1S/C22H19ClFN3O2S/c1-14(28)26-8-7-22(12-26)13-27(21-25-11-20(23)30-21)19-6-5-17(10-18(19)22)29-16-4-2-3-15(24)9-16/h2-6,9-11H,7-8,12-13H2,1H3
InChIKeyKKKIQXWGXQSAQI-UHFFFAOYSA-N
XLogP5.37
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 55.37
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-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
The IUPAC name of 1-[1-(5-chloro-1,3-thiazol-2-yl)-5-(3-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone (CID 150823397) is 1-[1-(5-chloro-1,3-thiazol-2-yl)-5-(3-fluorophenoxy)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-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
The canonical SMILES for 1-[1-(5-chloro-1,3-thiazol-2-yl)-5-(3-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone is CC(=O)N1CCC2(C1)CN(c1ncc(Cl)s1)c1ccc(Oc3cccc(F)c3)cc12.
What is the InChIKey of 1-[1-(5-chloro-1,3-thiazol-2-yl)-5-(3-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
The InChIKey is KKKIQXWGXQSAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O2S/c1-14(28)26-8-7-22(12-26)13-27(21-25-11-20(23)30-21)19-6-5-17(10-18(19)22)29-16-4-2-3-15(24)9-16/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-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
1-[1-(5-chloro-1,3-thiazol-2-yl)-5-(3-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone has a molecular weight of 443.93 g/mol, XLogP of 5.37, 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-fluorophenoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone is sourced from PubChem (CID 150823397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).