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

C16H15BrFN3OS — CID 151705279

IUPAC1-[5-bromo-1-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(C1)CN(c1ncc(F)s1)c1ccc(Br)cc12
InChIInChI=1S/C16H15BrFN3OS/c1-10(22)20-5-4-16(8-20)9-21(15-19-7-14(18)23-15)13-3-2-11(17)6-12(13)16/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyRFLGAKNMNGBBBZ-UHFFFAOYSA-N
MW396.29 g/mol
LogP3.69
Rot. Bonds1

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

1-[5-bromo-1-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone (PubChem CID 151705279) has the molecular formula C16H15BrFN3OS and a molecular weight of 396.29 g/mol. Its IUPAC name is 1-[5-bromo-1-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-1-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
PubChem CID151705279
Molecular FormulaC16H15BrFN3OS
Molecular Weight396.29 g/mol
Exact Mass395.01
IUPAC Name1-[5-bromo-1-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(C1)CN(c1ncc(F)s1)c1ccc(Br)cc12
InChIInChI=1S/C16H15BrFN3OS/c1-10(22)20-5-4-16(8-20)9-21(15-19-7-14(18)23-15)13-3-2-11(17)6-12(13)16/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyRFLGAKNMNGBBBZ-UHFFFAOYSA-N
XLogP3.69
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-1-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
The IUPAC name of 1-[5-bromo-1-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone (CID 151705279) is 1-[5-bromo-1-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[5-bromo-1-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
The canonical SMILES for 1-[5-bromo-1-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone is CC(=O)N1CCC2(C1)CN(c1ncc(F)s1)c1ccc(Br)cc12.
What is the InChIKey of 1-[5-bromo-1-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
The InChIKey is RFLGAKNMNGBBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN3OS/c1-10(22)20-5-4-16(8-20)9-21(15-19-7-14(18)23-15)13-3-2-11(17)6-12(13)16/h2-3,6-7H,4-5,8-9H2,1H3.
What are the key properties of 1-[5-bromo-1-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
1-[5-bromo-1-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone has a molecular weight of 396.29 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-1-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone is sourced from PubChem (CID 151705279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).