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

C22H18Cl2FN3O5 — CID 50902823

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

2-[(4R)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxo-3-propylspiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid (PubChem CID 50902823) has the molecular formula C22H18Cl2FN3O5 and a molecular weight of 494.31 g/mol. Its IUPAC name is 2-[(4R)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxo-3-propylspiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxo-3-propylspiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
• PubChem CID: 50902823
• Molecular Formula: C22H18Cl2FN3O5
• Molecular Weight: 494.31 g/mol
• Exact Mass: 493.06
• IUPAC Name: 2-[(4R)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxo-3-propylspiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
• SMILES: CCCN1C(=O)N(Cc2cc(Cl)ccc2F)C(=O)[C@@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
• InChI: InChI=1S/C22H18Cl2FN3O5/c1-2-7-28-21(33)27(10-12-8-13(23)3-5-16(12)25)20(32)22(28)15-9-14(24)4-6-17(15)26(19(22)31)11-18(29)30/h3-6,8-9H,2,7,10-11H2,1H3,(H,29,30)/t22-/m1/s1
• InChIKey: SSOKTSVCXCLLOM-JOCHJYFZSA-N
• XLogP: 3.63
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.31
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxo-3-propylspiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?

The IUPAC name of 2-[(4R)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxo-3-propylspiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid (CID 50902823) is 2-[(4R)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxo-3-propylspiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid.

What is the SMILES notation for 2-[(4R)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxo-3-propylspiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?

The canonical SMILES for 2-[(4R)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxo-3-propylspiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid is CCCN1C(=O)N(Cc2cc(Cl)ccc2F)C(=O)[C@@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12.

What is the InChIKey of 2-[(4R)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxo-3-propylspiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?

The InChIKey is SSOKTSVCXCLLOM-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H18Cl2FN3O5/c1-2-7-28-21(33)27(10-12-8-13(23)3-5-16(12)25)20(32)22(28)15-9-14(24)4-6-17(15)26(19(22)31)11-18(29)30/h3-6,8-9H,2,7,10-11H2,1H3,(H,29,30)/t22-/m1/s1.

What are the key properties of 2-[(4R)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxo-3-propylspiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?

2-[(4R)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxo-3-propylspiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid has a molecular weight of 494.31 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxo-3-propylspiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid is sourced from PubChem (CID 50902823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).