1-[1-(5-fluoro-1,3-thiazol-2-yl)-5-(4-methylpiperazin-1-yl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone

C21H26FN5O3S2 — CID 151220491

IUPAC1-[1-(5-fluoro-1,3-thiazol-2-yl)-5-(4-methylpiperazin-1-yl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(C1)CN(c1ncc(F)s1)c1ccc(S(=O)(=O)N3CCN(C)CC3)cc12
InChIInChI=1S/C21H26FN5O3S2/c1-15(28)25-6-5-21(13-25)14-27(20-23-12-19(22)31-20)18-4-3-16(11-17(18)21)32(29,30)26-9-7-24(2)8-10-26/h3-4,11-12H,5-10,13-14H2,1-2H3
InChIKeyNMEINRUXSGUWLW-UHFFFAOYSA-N
MW479.60 g/mol
LogP1.86
Rot. Bonds3

About 1-[1-(5-fluoro-1,3-thiazol-2-yl)-5-(4-methylpiperazin-1-yl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone

1-[1-(5-fluoro-1,3-thiazol-2-yl)-5-(4-methylpiperazin-1-yl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone (PubChem CID 151220491) has the molecular formula C21H26FN5O3S2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-[1-(5-fluoro-1,3-thiazol-2-yl)-5-(4-methylpiperazin-1-yl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[1-(5-fluoro-1,3-thiazol-2-yl)-5-(4-methylpiperazin-1-yl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
PubChem CID151220491
Molecular FormulaC21H26FN5O3S2
Molecular Weight479.60 g/mol
Exact Mass479.15
IUPAC Name1-[1-(5-fluoro-1,3-thiazol-2-yl)-5-(4-methylpiperazin-1-yl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(C1)CN(c1ncc(F)s1)c1ccc(S(=O)(=O)N3CCN(C)CC3)cc12
InChIInChI=1S/C21H26FN5O3S2/c1-15(28)25-6-5-21(13-25)14-27(20-23-12-19(22)31-20)18-4-3-16(11-17(18)21)32(29,30)26-9-7-24(2)8-10-26/h3-4,11-12H,5-10,13-14H2,1-2H3
InChIKeyNMEINRUXSGUWLW-UHFFFAOYSA-N
XLogP1.86
TPSA77.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449624
1'-acetyl-1-(5-chloro-1,3-thiazol-2-yl)-N-(3-methoxypropyl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide
CID 150190546
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-[(4-methoxyphenyl)methyl]spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide
CID 151355514
1-[1-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
CID 152557451
1-[5-chloro-1-(5-chloro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]-2,2-difluoroethanone
CID 151625003
1-[5-(4-methoxyphenoxy)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
CID 150952386
1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(2-methoxyethylsulfamoyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449579
methyl (3S)-5,6-dichloro-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 90449941
2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012947
methyl (3S)-5,6-dichloro-1-[2-(5-fluoro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 147262526

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-fluoro-1,3-thiazol-2-yl)-5-(4-methylpiperazin-1-yl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
The IUPAC name of 1-[1-(5-fluoro-1,3-thiazol-2-yl)-5-(4-methylpiperazin-1-yl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone (CID 151220491) is 1-[1-(5-fluoro-1,3-thiazol-2-yl)-5-(4-methylpiperazin-1-yl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[1-(5-fluoro-1,3-thiazol-2-yl)-5-(4-methylpiperazin-1-yl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
The canonical SMILES for 1-[1-(5-fluoro-1,3-thiazol-2-yl)-5-(4-methylpiperazin-1-yl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone is CC(=O)N1CCC2(C1)CN(c1ncc(F)s1)c1ccc(S(=O)(=O)N3CCN(C)CC3)cc12.
What is the InChIKey of 1-[1-(5-fluoro-1,3-thiazol-2-yl)-5-(4-methylpiperazin-1-yl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
The InChIKey is NMEINRUXSGUWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3S2/c1-15(28)25-6-5-21(13-25)14-27(20-23-12-19(22)31-20)18-4-3-16(11-17(18)21)32(29,30)26-9-7-24(2)8-10-26/h3-4,11-12H,5-10,13-14H2,1-2H3.
What are the key properties of 1-[1-(5-fluoro-1,3-thiazol-2-yl)-5-(4-methylpiperazin-1-yl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
1-[1-(5-fluoro-1,3-thiazol-2-yl)-5-(4-methylpiperazin-1-yl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone has a molecular weight of 479.60 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-fluoro-1,3-thiazol-2-yl)-5-(4-methylpiperazin-1-yl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone is sourced from PubChem (CID 151220491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).