4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]-N-methylbutanamide

C23H27ClN4O3S2 — CID 159267328

About 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]-N-methylbutanamide

4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]-N-methylbutanamide (PubChem CID 159267328) has the molecular formula C23H27ClN4O3S2 and a molecular weight of 507.08 g/mol. Its IUPAC name is 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]-N-methylbutanamide.

Molecular Properties

• Compound Name: 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]-N-methylbutanamide
• PubChem CID: 159267328
• Molecular Formula: C23H27ClN4O3S2
• Molecular Weight: 507.08 g/mol
• Exact Mass: 506.12
• IUPAC Name: 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]-N-methylbutanamide
• SMILES: CNC(=O)CCCSc1cnc(CC(=O)N2CC3(CCN(C(C)=O)C3)c3cc(Cl)ccc32)s1
• InChI: InChI=1S/C23H27ClN4O3S2/c1-15(29)27-8-7-23(13-27)14-28(18-6-5-16(24)10-17(18)23)21(31)11-20-26-12-22(33-20)32-9-3-4-19(30)25-2/h5-6,10,12H,3-4,7-9,11,13-14H2,1-2H3,(H,25,30)
• InChIKey: KXGRMXLIHXAGRO-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.08
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]-N-methylbutanamide?

The IUPAC name of 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]-N-methylbutanamide (CID 159267328) is 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]-N-methylbutanamide.

What is the SMILES notation for 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]-N-methylbutanamide?

The canonical SMILES for 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]-N-methylbutanamide is CNC(=O)CCCSc1cnc(CC(=O)N2CC3(CCN(C(C)=O)C3)c3cc(Cl)ccc32)s1.

What is the InChIKey of 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]-N-methylbutanamide?

The InChIKey is KXGRMXLIHXAGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S2/c1-15(29)27-8-7-23(13-27)14-28(18-6-5-16(24)10-17(18)23)21(31)11-20-26-12-22(33-20)32-9-3-4-19(30)25-2/h5-6,10,12H,3-4,7-9,11,13-14H2,1-2H3,(H,25,30).

What are the key properties of 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]-N-methylbutanamide?

4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]-N-methylbutanamide has a molecular weight of 507.08 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]-N-methylbutanamide is sourced from PubChem (CID 159267328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).