3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(3,3,3-trifluoro-2-oxo-1-pyrrolidin-2-ylpropoxy)indol-2-yl]-2,2-dimethylpropanoic acid

C31H36ClF3N2O4S — CID 68953231

About 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(3,3,3-trifluoro-2-oxo-1-pyrrolidin-2-ylpropoxy)indol-2-yl]-2,2-dimethylpropanoic acid

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(3,3,3-trifluoro-2-oxo-1-pyrrolidin-2-ylpropoxy)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 68953231) has the molecular formula C31H36ClF3N2O4S and a molecular weight of 625.15 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(3,3,3-trifluoro-2-oxo-1-pyrrolidin-2-ylpropoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(3,3,3-trifluoro-2-oxo-1-pyrrolidin-2-ylpropoxy)indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 68953231
• Molecular Formula: C31H36ClF3N2O4S
• Molecular Weight: 625.15 g/mol
• Exact Mass: 624.20
• IUPAC Name: 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(3,3,3-trifluoro-2-oxo-1-pyrrolidin-2-ylpropoxy)indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OC(C(=O)C(F)(F)F)C3CCCN3)cc12
• InChI: InChI=1S/C31H36ClF3N2O4S/c1-29(2,3)42-26-21-15-20(41-25(22-7-6-14-36-22)27(38)31(33,34)35)12-13-23(21)37(17-18-8-10-19(32)11-9-18)24(26)16-30(4,5)28(39)40/h8-13,15,22,25,36H,6-7,14,16-17H2,1-5H3,(H,39,40)
• InChIKey: PRGJLORBXZTBKM-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.15
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(3,3,3-trifluoro-2-oxo-1-pyrrolidin-2-ylpropoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(3,3,3-trifluoro-2-oxo-1-pyrrolidin-2-ylpropoxy)indol-2-yl]-2,2-dimethylpropanoic acid (CID 68953231) is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(3,3,3-trifluoro-2-oxo-1-pyrrolidin-2-ylpropoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(3,3,3-trifluoro-2-oxo-1-pyrrolidin-2-ylpropoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(3,3,3-trifluoro-2-oxo-1-pyrrolidin-2-ylpropoxy)indol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OC(C(=O)C(F)(F)F)C3CCCN3)cc12.

What is the InChIKey of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(3,3,3-trifluoro-2-oxo-1-pyrrolidin-2-ylpropoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is PRGJLORBXZTBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClF3N2O4S/c1-29(2,3)42-26-21-15-20(41-25(22-7-6-14-36-22)27(38)31(33,34)35)12-13-23(21)37(17-18-8-10-19(32)11-9-18)24(26)16-30(4,5)28(39)40/h8-13,15,22,25,36H,6-7,14,16-17H2,1-5H3,(H,39,40).

What are the key properties of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(3,3,3-trifluoro-2-oxo-1-pyrrolidin-2-ylpropoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(3,3,3-trifluoro-2-oxo-1-pyrrolidin-2-ylpropoxy)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 625.15 g/mol, XLogP of 7.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(3,3,3-trifluoro-2-oxo-1-pyrrolidin-2-ylpropoxy)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 68953231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).