tert-butyl 2-[5-chloro-1'-[(4-methylsulfonylphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetate

C25H25ClN2O7S — CID 24828993

About tert-butyl 2-[5-chloro-1'-[(4-methylsulfonylphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetate

tert-butyl 2-[5-chloro-1'-[(4-methylsulfonylphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetate (PubChem CID 24828993) has the molecular formula C25H25ClN2O7S and a molecular weight of 533.00 g/mol. Its IUPAC name is tert-butyl 2-[5-chloro-1'-[(4-methylsulfonylphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-chloro-1'-[(4-methylsulfonylphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetate
• PubChem CID: 24828993
• Molecular Formula: C25H25ClN2O7S
• Molecular Weight: 533.00 g/mol
• Exact Mass: 532.11
• IUPAC Name: tert-butyl 2-[5-chloro-1'-[(4-methylsulfonylphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1C(=O)C2(CC(=O)N(Cc3ccc(S(C)(=O)=O)cc3)C2=O)c2cc(Cl)ccc21
• InChI: InChI=1S/C25H25ClN2O7S/c1-24(2,3)35-21(30)14-27-19-10-7-16(26)11-18(19)25(22(27)31)12-20(29)28(23(25)32)13-15-5-8-17(9-6-15)36(4,33)34/h5-11H,12-14H2,1-4H3
• InChIKey: YGTWBMKVKUITQZ-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 118.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.00
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-chloro-1'-[(4-methylsulfonylphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetate?

The IUPAC name of tert-butyl 2-[5-chloro-1'-[(4-methylsulfonylphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetate (CID 24828993) is tert-butyl 2-[5-chloro-1'-[(4-methylsulfonylphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[5-chloro-1'-[(4-methylsulfonylphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[5-chloro-1'-[(4-methylsulfonylphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)C2(CC(=O)N(Cc3ccc(S(C)(=O)=O)cc3)C2=O)c2cc(Cl)ccc21.

What is the InChIKey of tert-butyl 2-[5-chloro-1'-[(4-methylsulfonylphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetate?

The InChIKey is YGTWBMKVKUITQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O7S/c1-24(2,3)35-21(30)14-27-19-10-7-16(26)11-18(19)25(22(27)31)12-20(29)28(23(25)32)13-15-5-8-17(9-6-15)36(4,33)34/h5-11H,12-14H2,1-4H3.

What are the key properties of tert-butyl 2-[5-chloro-1'-[(4-methylsulfonylphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetate?

tert-butyl 2-[5-chloro-1'-[(4-methylsulfonylphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetate has a molecular weight of 533.00 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-chloro-1'-[(4-methylsulfonylphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetate is sourced from PubChem (CID 24828993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).