4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoic acid

C21H23ClN4O5S — CID 90449610

IUPAC4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoic acid
SMILESCC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(OCCCC(=O)O)cc12
InChIInChI=1S/C21H23ClN4O5S/c1-13(27)25-7-6-21(11-25)12-26(20(30)24-19-23-10-17(22)32-19)16-5-4-14(9-15(16)21)31-8-2-3-18(28)29/h4-5,9-10H,2-3,6-8,11-12H2,1H3,(H,28,29)(H,23,24,30)
InChIKeyWJRJOPBPSHSZKN-UHFFFAOYSA-N
MW478.96 g/mol
LogP3.58
Rot. Bonds6

About 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoic acid

4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoic acid (PubChem CID 90449610) has the molecular formula C21H23ClN4O5S and a molecular weight of 478.96 g/mol. Its IUPAC name is 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoic acid
PubChem CID90449610
Molecular FormulaC21H23ClN4O5S
Molecular Weight478.96 g/mol
Exact Mass478.11
IUPAC Name4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoic acid
SMILESCC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(OCCCC(=O)O)cc12
InChIInChI=1S/C21H23ClN4O5S/c1-13(27)25-7-6-21(11-25)12-26(20(30)24-19-23-10-17(22)32-19)16-5-4-14(9-15(16)21)31-8-2-3-18(28)29/h4-5,9-10H,2-3,6-8,11-12H2,1H3,(H,28,29)(H,23,24,30)
InChIKeyWJRJOPBPSHSZKN-UHFFFAOYSA-N
XLogP3.58
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoic acid?
The IUPAC name of 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoic acid (CID 90449610) is 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoic acid is CC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(OCCCC(=O)O)cc12.
What is the InChIKey of 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoic acid?
The InChIKey is WJRJOPBPSHSZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5S/c1-13(27)25-7-6-21(11-25)12-26(20(30)24-19-23-10-17(22)32-19)16-5-4-14(9-15(16)21)31-8-2-3-18(28)29/h4-5,9-10H,2-3,6-8,11-12H2,1H3,(H,28,29)(H,23,24,30).
What are the key properties of 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoic acid?
4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoic acid has a molecular weight of 478.96 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoic acid is sourced from PubChem (CID 90449610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).