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

C24H21ClN4O5S — CID 90449561

IUPAC3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid
SMILESCC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Oc3cccc(C(=O)O)c3)s1)c1ccc(Cl)cc12
InChIInChI=1S/C24H21ClN4O5S/c1-14(30)28-8-7-24(12-28)13-29(19-6-5-16(25)10-18(19)24)23(33)27-22-26-11-20(35-22)34-17-4-2-3-15(9-17)21(31)32/h2-6,9-11H,7-8,12-13H2,1H3,(H,31,32)(H,26,27,33)
InChIKeyCQTDHRDBBOUCPD-UHFFFAOYSA-N
MW512.98 g/mol
LogP4.83
Rot. Bonds4

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

3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid (PubChem CID 90449561) has the molecular formula C24H21ClN4O5S and a molecular weight of 512.98 g/mol. Its IUPAC name is 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid
PubChem CID90449561
Molecular FormulaC24H21ClN4O5S
Molecular Weight512.98 g/mol
Exact Mass512.09
IUPAC Name3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid
SMILESCC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Oc3cccc(C(=O)O)c3)s1)c1ccc(Cl)cc12
InChIInChI=1S/C24H21ClN4O5S/c1-14(30)28-8-7-24(12-28)13-29(19-6-5-16(25)10-18(19)24)23(33)27-22-26-11-20(35-22)34-17-4-2-3-15(9-17)21(31)32/h2-6,9-11H,7-8,12-13H2,1H3,(H,31,32)(H,26,27,33)
InChIKeyCQTDHRDBBOUCPD-UHFFFAOYSA-N
XLogP4.83
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.98
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The IUPAC name of 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid (CID 90449561) is 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid.
What is the SMILES notation for 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The canonical SMILES for 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid is CC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Oc3cccc(C(=O)O)c3)s1)c1ccc(Cl)cc12.
What is the InChIKey of 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The InChIKey is CQTDHRDBBOUCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O5S/c1-14(30)28-8-7-24(12-28)13-29(19-6-5-16(25)10-18(19)24)23(33)27-22-26-11-20(35-22)34-17-4-2-3-15(9-17)21(31)32/h2-6,9-11H,7-8,12-13H2,1H3,(H,31,32)(H,26,27,33).
What are the key properties of 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid has a molecular weight of 512.98 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid is sourced from PubChem (CID 90449561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).