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

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 Name: 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
• Molecular Formula: C₂₁H₂₆FN₅O₃S₂
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.15
• IUPAC Name: 1-[1-(5-fluoro-1,3-thiazol-2-yl)-5-(4-methylpiperazin-1-yl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
• SMILES: CC(=O)N1CCC2(C1)CN(c1ncc(F)s1)c1ccc(S(=O)(=O)N3CCN(C)CC3)cc12
• InChI: 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
• InChIKey: NMEINRUXSGUWLW-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 77.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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).

Sources

• PubChem CID 151220491 — identifiers, structure, computed properties (public domain)

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