4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid

C24H20ClFN4O5S — CID 90449919

About 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid

4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid (PubChem CID 90449919) has the molecular formula C24H20ClFN4O5S and a molecular weight of 530.97 g/mol. Its IUPAC name is 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid
• PubChem CID: 90449919
• Molecular Formula: C24H20ClFN4O5S
• Molecular Weight: 530.97 g/mol
• Exact Mass: 530.08
• IUPAC Name: 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid
• SMILES: CC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Oc3ccc(C(=O)O)c(F)c3)s1)c1ccc(Cl)cc12
• InChI: InChI=1S/C24H20ClFN4O5S/c1-13(31)29-7-6-24(11-29)12-30(19-5-2-14(25)8-17(19)24)23(34)28-22-27-10-20(36-22)35-15-3-4-16(21(32)33)18(26)9-15/h2-5,8-10H,6-7,11-12H2,1H3,(H,32,33)(H,27,28,34)
• InChIKey: BZNNJGDUUDAIOJ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.97
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid?

The IUPAC name of 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid (CID 90449919) is 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid?

The canonical SMILES for 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid is CC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Oc3ccc(C(=O)O)c(F)c3)s1)c1ccc(Cl)cc12.

What is the InChIKey of 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid?

The InChIKey is BZNNJGDUUDAIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O5S/c1-13(31)29-7-6-24(11-29)12-30(19-5-2-14(25)8-17(19)24)23(34)28-22-27-10-20(36-22)35-15-3-4-16(21(32)33)18(26)9-15/h2-5,8-10H,6-7,11-12H2,1H3,(H,32,33)(H,27,28,34).

What are the key properties of 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid?

4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid has a molecular weight of 530.97 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid is sourced from PubChem (CID 90449919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).