4-(1'-benzyl-5-fluoro-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)butanoic acid

C22H19FN2O5 — CID 24776289

IUPAC4-(1'-benzyl-5-fluoro-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)C2(CC(=O)N(Cc3ccccc3)C2=O)c2cc(F)ccc21
InChIInChI=1S/C22H19FN2O5/c23-15-8-9-17-16(11-15)22(20(29)24(17)10-4-7-19(27)28)12-18(26)25(21(22)30)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12-13H2,(H,27,28)
InChIKeyPYIYAEQVFIVXDT-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.23
Rot. Bonds6

About 4-(1'-benzyl-5-fluoro-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)butanoic acid

4-(1'-benzyl-5-fluoro-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)butanoic acid (PubChem CID 24776289) has the molecular formula C22H19FN2O5 and a molecular weight of 410.40 g/mol. Its IUPAC name is 4-(1'-benzyl-5-fluoro-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(1'-benzyl-5-fluoro-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)butanoic acid
PubChem CID24776289
Molecular FormulaC22H19FN2O5
Molecular Weight410.40 g/mol
Exact Mass410.13
IUPAC Name4-(1'-benzyl-5-fluoro-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)C2(CC(=O)N(Cc3ccccc3)C2=O)c2cc(F)ccc21
InChIInChI=1S/C22H19FN2O5/c23-15-8-9-17-16(11-15)22(20(29)24(17)10-4-7-19(27)28)12-18(26)25(21(22)30)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12-13H2,(H,27,28)
InChIKeyPYIYAEQVFIVXDT-UHFFFAOYSA-N
XLogP2.23
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1'-benzyl-5-fluoro-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)butanoic acid?
The IUPAC name of 4-(1'-benzyl-5-fluoro-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)butanoic acid (CID 24776289) is 4-(1'-benzyl-5-fluoro-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)butanoic acid.
What is the SMILES notation for 4-(1'-benzyl-5-fluoro-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)butanoic acid?
The canonical SMILES for 4-(1'-benzyl-5-fluoro-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)butanoic acid is O=C(O)CCCN1C(=O)C2(CC(=O)N(Cc3ccccc3)C2=O)c2cc(F)ccc21.
What is the InChIKey of 4-(1'-benzyl-5-fluoro-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)butanoic acid?
The InChIKey is PYIYAEQVFIVXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O5/c23-15-8-9-17-16(11-15)22(20(29)24(17)10-4-7-19(27)28)12-18(26)25(21(22)30)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12-13H2,(H,27,28).
What are the key properties of 4-(1'-benzyl-5-fluoro-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)butanoic acid?
4-(1'-benzyl-5-fluoro-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)butanoic acid has a molecular weight of 410.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1'-benzyl-5-fluoro-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)butanoic acid is sourced from PubChem (CID 24776289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).