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

C25H22ClFN4O5S — CID 90449803

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

methyl 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate (PubChem CID 90449803) has the molecular formula C25H22ClFN4O5S and a molecular weight of 544.99 g/mol. Its IUPAC name is methyl 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate
• PubChem CID: 90449803
• Molecular Formula: C25H22ClFN4O5S
• Molecular Weight: 544.99 g/mol
• Exact Mass: 544.10
• IUPAC Name: methyl 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate
• SMILES: COC(=O)c1ccc(Oc2cnc(NC(=O)N3CC4(CCN(C(C)=O)C4)c4cc(Cl)ccc43)s2)cc1F
• InChI: InChI=1S/C25H22ClFN4O5S/c1-14(32)30-8-7-25(12-30)13-31(20-6-3-15(26)9-18(20)25)24(34)29-23-28-11-21(37-23)36-16-4-5-17(19(27)10-16)22(33)35-2/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,28,29,34)
• InChIKey: POSIPAIGCUSVBY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.99
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate (CID 90449803) is methyl 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate.

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

The canonical SMILES for methyl 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate is COC(=O)c1ccc(Oc2cnc(NC(=O)N3CC4(CCN(C(C)=O)C4)c4cc(Cl)ccc43)s2)cc1F.

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

The InChIKey is POSIPAIGCUSVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O5S/c1-14(32)30-8-7-25(12-30)13-31(20-6-3-15(26)9-18(20)25)24(34)29-23-28-11-21(37-23)36-16-4-5-17(19(27)10-16)22(33)35-2/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,28,29,34).

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

methyl 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate has a molecular weight of 544.99 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate is sourced from PubChem (CID 90449803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).