3-[[2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid

C24H21ClN4O6S — CID 90449556

About 3-[[2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid

3-[[2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid (PubChem CID 90449556) has the molecular formula C24H21ClN4O6S and a molecular weight of 528.97 g/mol. Its IUPAC name is 3-[[2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid
• PubChem CID: 90449556
• Molecular Formula: C24H21ClN4O6S
• Molecular Weight: 528.97 g/mol
• Exact Mass: 528.09
• IUPAC Name: 3-[[2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid
• SMILES: COC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Oc3cccc(C(=O)O)c3)s1)c1ccc(Cl)cc12
• InChI: InChI=1S/C24H21ClN4O6S/c1-34-23(33)28-8-7-24(12-28)13-29(18-6-5-15(25)10-17(18)24)22(32)27-21-26-11-19(36-21)35-16-4-2-3-14(9-16)20(30)31/h2-6,9-11H,7-8,12-13H2,1H3,(H,30,31)(H,26,27,32)
• InChIKey: BRHQWJCDNKXMHO-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 121.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.97
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid?

The IUPAC name of 3-[[2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid (CID 90449556) is 3-[[2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid.

What is the SMILES notation for 3-[[2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid?

The canonical SMILES for 3-[[2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid is COC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Oc3cccc(C(=O)O)c3)s1)c1ccc(Cl)cc12.

What is the InChIKey of 3-[[2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid?

The InChIKey is BRHQWJCDNKXMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O6S/c1-34-23(33)28-8-7-24(12-28)13-29(18-6-5-15(25)10-17(18)24)22(32)27-21-26-11-19(36-21)35-16-4-2-3-14(9-16)20(30)31/h2-6,9-11H,7-8,12-13H2,1H3,(H,30,31)(H,26,27,32).

What are the key properties of 3-[[2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid?

3-[[2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid has a molecular weight of 528.97 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid is sourced from PubChem (CID 90449556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).