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

C16H13Cl2F2N3OS — CID 151625003

IUPAC1-[5-chloro-1-(5-chloro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]-2,2-difluoroethanone
SMILESO=C(C(F)F)N1CCC2(C1)CN(c1ncc(Cl)s1)c1ccc(Cl)cc12
InChIInChI=1S/C16H13Cl2F2N3OS/c17-9-1-2-11-10(5-9)16(3-4-22(7-16)14(24)13(19)20)8-23(11)15-21-6-12(18)25-15/h1-2,5-6,13H,3-4,7-8H2
InChIKeyQPHNQXITHSEHLG-UHFFFAOYSA-N
MW404.27 g/mol
LogP4.34
Rot. Bonds2

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

1-[5-chloro-1-(5-chloro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]-2,2-difluoroethanone (PubChem CID 151625003) has the molecular formula C16H13Cl2F2N3OS and a molecular weight of 404.27 g/mol. Its IUPAC name is 1-[5-chloro-1-(5-chloro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[5-chloro-1-(5-chloro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]-2,2-difluoroethanone
PubChem CID151625003
Molecular FormulaC16H13Cl2F2N3OS
Molecular Weight404.27 g/mol
Exact Mass403.01
IUPAC Name1-[5-chloro-1-(5-chloro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]-2,2-difluoroethanone
SMILESO=C(C(F)F)N1CCC2(C1)CN(c1ncc(Cl)s1)c1ccc(Cl)cc12
InChIInChI=1S/C16H13Cl2F2N3OS/c17-9-1-2-11-10(5-9)16(3-4-22(7-16)14(24)13(19)20)8-23(11)15-21-6-12(18)25-15/h1-2,5-6,13H,3-4,7-8H2
InChIKeyQPHNQXITHSEHLG-UHFFFAOYSA-N
XLogP4.34
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(5-chloro-1'-methylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-1,3-thiazole
CID 151895294
1-[1-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
CID 152557451
1-[1-(5-chloro-1,3-thiazol-2-yl)-5-piperidin-1-ylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
CID 150543697
1'-acetyl-1-(5-chloro-1,3-thiazol-2-yl)-N-(2-methoxyethyl)-N-methylspiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide
CID 151171230
1'-acetyl-1-(5-chloro-1,3-thiazol-2-yl)-N-(3-methoxypropyl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide
CID 150190546
1-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone
CID 149388037
1'-acetyl-1-(5-chloro-1,3-thiazol-2-yl)-N-[(4-methoxyphenyl)methyl]spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide
CID 151355514
1'-acetyl-1-(5-chloro-1,3-thiazol-2-yl)-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide
CID 151956640
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-[2-(methylamino)-2-oxoacetyl]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 71523047
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-[2-(dimethylamino)-2-oxoacetyl]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449858
1-[5-chloro-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]heptane-1,5-dione
CID 158438243
5-chloro-1-N-(5-chloro-1,3-thiazol-2-yl)-1-N'-(2-hydroxyethyl)spiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide
CID 90449563

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-1-(5-chloro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]-2,2-difluoroethanone?
The IUPAC name of 1-[5-chloro-1-(5-chloro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]-2,2-difluoroethanone (CID 151625003) is 1-[5-chloro-1-(5-chloro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]-2,2-difluoroethanone.
What is the SMILES notation for 1-[5-chloro-1-(5-chloro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]-2,2-difluoroethanone?
The canonical SMILES for 1-[5-chloro-1-(5-chloro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]-2,2-difluoroethanone is O=C(C(F)F)N1CCC2(C1)CN(c1ncc(Cl)s1)c1ccc(Cl)cc12.
What is the InChIKey of 1-[5-chloro-1-(5-chloro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]-2,2-difluoroethanone?
The InChIKey is QPHNQXITHSEHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F2N3OS/c17-9-1-2-11-10(5-9)16(3-4-22(7-16)14(24)13(19)20)8-23(11)15-21-6-12(18)25-15/h1-2,5-6,13H,3-4,7-8H2.
What are the key properties of 1-[5-chloro-1-(5-chloro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]-2,2-difluoroethanone?
1-[5-chloro-1-(5-chloro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]-2,2-difluoroethanone has a molecular weight of 404.27 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-1-(5-chloro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]-2,2-difluoroethanone is sourced from PubChem (CID 151625003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).