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

C26H23ClFN3O5S — CID 161083891

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

methyl 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate (PubChem CID 161083891) has the molecular formula C26H23ClFN3O5S and a molecular weight of 544.00 g/mol. Its IUPAC name is methyl 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate
• PubChem CID: 161083891
• Molecular Formula: C26H23ClFN3O5S
• Molecular Weight: 544.00 g/mol
• Exact Mass: 543.10
• IUPAC Name: methyl 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate
• SMILES: COC(=O)c1ccc(Oc2cnc(CC(=O)N3CC4(CCN(C(C)=O)C4)c4cc(Cl)ccc43)s2)cc1F
• InChI: InChI=1S/C26H23ClFN3O5S/c1-15(32)30-8-7-26(13-30)14-31(21-6-3-16(27)9-19(21)26)23(33)11-22-29-12-24(37-22)36-17-4-5-18(20(28)10-17)25(34)35-2/h3-6,9-10,12H,7-8,11,13-14H2,1-2H3
• InChIKey: UGGHVEHPFUAXFQ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 89.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.00
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate (CID 161083891) is methyl 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate.

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

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

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

The InChIKey is UGGHVEHPFUAXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O5S/c1-15(32)30-8-7-26(13-30)14-31(21-6-3-16(27)9-19(21)26)23(33)11-22-29-12-24(37-22)36-17-4-5-18(20(28)10-17)25(34)35-2/h3-6,9-10,12H,7-8,11,13-14H2,1-2H3.

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

methyl 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate has a molecular weight of 544.00 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate is sourced from PubChem (CID 161083891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).