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

C25H23ClN4O5S — CID 90449665

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

methyl 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate (PubChem CID 90449665) has the molecular formula C25H23ClN4O5S and a molecular weight of 527.00 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]benzoate.

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]benzoate
• PubChem CID: 90449665
• Molecular Formula: C25H23ClN4O5S
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.11
• IUPAC Name: methyl 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate
• SMILES: COC(=O)c1ccc(Oc2cnc(NC(=O)N3CC4(CCN(C(C)=O)C4)c4cc(Cl)ccc43)s2)cc1
• InChI: InChI=1S/C25H23ClN4O5S/c1-15(31)29-10-9-25(13-29)14-30(20-8-5-17(26)11-19(20)25)24(33)28-23-27-12-21(36-23)35-18-6-3-16(4-7-18)22(32)34-2/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,27,28,33)
• InChIKey: GYUNOTMJVWKYFA-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.00
LogP ≤ 5	4.92
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]benzoate?

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]benzoate (CID 90449665) is methyl 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate.

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]benzoate?

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]benzoate is COC(=O)c1ccc(Oc2cnc(NC(=O)N3CC4(CCN(C(C)=O)C4)c4cc(Cl)ccc43)s2)cc1.

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]benzoate?

The InChIKey is GYUNOTMJVWKYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O5S/c1-15(31)29-10-9-25(13-29)14-30(20-8-5-17(26)11-19(20)25)24(33)28-23-27-12-21(36-23)35-18-6-3-16(4-7-18)22(32)34-2/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,27,28,33).

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]benzoate?

methyl 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate has a molecular weight of 527.00 g/mol, XLogP of 4.92, 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]benzoate is sourced from PubChem (CID 90449665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).