methyl 5-chloro-1-[[5-(3-methoxycarbonylphenoxy)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

C25H23ClN4O6S — CID 90449370

About methyl 5-chloro-1-[[5-(3-methoxycarbonylphenoxy)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

methyl 5-chloro-1-[[5-(3-methoxycarbonylphenoxy)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 90449370) has the molecular formula C25H23ClN4O6S and a molecular weight of 543.00 g/mol. Its IUPAC name is methyl 5-chloro-1-[[5-(3-methoxycarbonylphenoxy)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl 5-chloro-1-[[5-(3-methoxycarbonylphenoxy)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
• PubChem CID: 90449370
• Molecular Formula: C25H23ClN4O6S
• Molecular Weight: 543.00 g/mol
• Exact Mass: 542.10
• IUPAC Name: methyl 5-chloro-1-[[5-(3-methoxycarbonylphenoxy)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
• SMILES: COC(=O)c1cccc(Oc2cnc(NC(=O)N3CC4(CCN(C(=O)OC)C4)c4cc(Cl)ccc43)s2)c1
• InChI: InChI=1S/C25H23ClN4O6S/c1-34-21(31)15-4-3-5-17(10-15)36-20-12-27-22(37-20)28-23(32)30-14-25(8-9-29(13-25)24(33)35-2)18-11-16(26)6-7-19(18)30/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,27,28,32)
• InChIKey: JNCSJCSZOGPTNG-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 110.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.00
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-1-[[5-(3-methoxycarbonylphenoxy)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?

The IUPAC name of methyl 5-chloro-1-[[5-(3-methoxycarbonylphenoxy)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (CID 90449370) is methyl 5-chloro-1-[[5-(3-methoxycarbonylphenoxy)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.

What is the SMILES notation for methyl 5-chloro-1-[[5-(3-methoxycarbonylphenoxy)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?

The canonical SMILES for methyl 5-chloro-1-[[5-(3-methoxycarbonylphenoxy)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is COC(=O)c1cccc(Oc2cnc(NC(=O)N3CC4(CCN(C(=O)OC)C4)c4cc(Cl)ccc43)s2)c1.

What is the InChIKey of methyl 5-chloro-1-[[5-(3-methoxycarbonylphenoxy)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?

The InChIKey is JNCSJCSZOGPTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O6S/c1-34-21(31)15-4-3-5-17(10-15)36-20-12-27-22(37-20)28-23(32)30-14-25(8-9-29(13-25)24(33)35-2)18-11-16(26)6-7-19(18)30/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,27,28,32).

What are the key properties of methyl 5-chloro-1-[[5-(3-methoxycarbonylphenoxy)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?

methyl 5-chloro-1-[[5-(3-methoxycarbonylphenoxy)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 543.00 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-chloro-1-[[5-(3-methoxycarbonylphenoxy)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 90449370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).