2-[5'-chloro-1-[(2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid

C19H13ClFN3O5 — CID 58017113

IUPAC2-[5'-chloro-1-[(2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2(NC(=O)N(Cc3ccccc3F)C2=O)c2cc(Cl)ccc21
InChIInChI=1S/C19H13ClFN3O5/c20-11-5-6-14-12(7-11)19(16(27)23(14)9-15(25)26)17(28)24(18(29)22-19)8-10-3-1-2-4-13(10)21/h1-7H,8-9H2,(H,22,29)(H,25,26)
InChIKeyRBHSFPBPZVMKMC-UHFFFAOYSA-N
MW417.78 g/mol
LogP1.86
Rot. Bonds4

About 2-[5'-chloro-1-[(2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid

2-[5'-chloro-1-[(2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid (PubChem CID 58017113) has the molecular formula C19H13ClFN3O5 and a molecular weight of 417.78 g/mol. Its IUPAC name is 2-[5'-chloro-1-[(2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-[5'-chloro-1-[(2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
PubChem CID58017113
Molecular FormulaC19H13ClFN3O5
Molecular Weight417.78 g/mol
Exact Mass417.05
IUPAC Name2-[5'-chloro-1-[(2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2(NC(=O)N(Cc3ccccc3F)C2=O)c2cc(Cl)ccc21
InChIInChI=1S/C19H13ClFN3O5/c20-11-5-6-14-12(7-11)19(16(27)23(14)9-15(25)26)17(28)24(18(29)22-19)8-10-3-1-2-4-13(10)21/h1-7H,8-9H2,(H,22,29)(H,25,26)
InChIKeyRBHSFPBPZVMKMC-UHFFFAOYSA-N
XLogP1.86
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.78
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5'-chloro-1-[(2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
The IUPAC name of 2-[5'-chloro-1-[(2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid (CID 58017113) is 2-[5'-chloro-1-[(2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid.
What is the SMILES notation for 2-[5'-chloro-1-[(2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
The canonical SMILES for 2-[5'-chloro-1-[(2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid is O=C(O)CN1C(=O)C2(NC(=O)N(Cc3ccccc3F)C2=O)c2cc(Cl)ccc21.
What is the InChIKey of 2-[5'-chloro-1-[(2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
The InChIKey is RBHSFPBPZVMKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O5/c20-11-5-6-14-12(7-11)19(16(27)23(14)9-15(25)26)17(28)24(18(29)22-19)8-10-3-1-2-4-13(10)21/h1-7H,8-9H2,(H,22,29)(H,25,26).
What are the key properties of 2-[5'-chloro-1-[(2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
2-[5'-chloro-1-[(2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid has a molecular weight of 417.78 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5'-chloro-1-[(2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid is sourced from PubChem (CID 58017113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).