2-[4-[3-[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]indol-1-yl]acetic acid

C26H25F3N2O3S — CID 142952077

About 2-[4-[3-[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]indol-1-yl]acetic acid

2-[4-[3-[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]indol-1-yl]acetic acid (PubChem CID 142952077) has the molecular formula C26H25F3N2O3S and a molecular weight of 502.56 g/mol. Its IUPAC name is 2-[4-[3-[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]indol-1-yl]acetic acid
• PubChem CID: 142952077
• Molecular Formula: C26H25F3N2O3S
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.15
• IUPAC Name: 2-[4-[3-[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]indol-1-yl]acetic acid
• SMILES: CCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCCOc1cccc2c1ccn2CC(=O)O
• InChI: InChI=1S/C26H25F3N2O3S/c1-2-5-20-23(35-25(30-20)17-9-11-18(12-10-17)26(27,28)29)8-4-15-34-22-7-3-6-21-19(22)13-14-31(21)16-24(32)33/h3,6-7,9-14H,2,4-5,8,15-16H2,1H3,(H,32,33)
• InChIKey: FJSQWIRRUXZDAX-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]indol-1-yl]acetic acid?

The IUPAC name of 2-[4-[3-[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]indol-1-yl]acetic acid (CID 142952077) is 2-[4-[3-[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]indol-1-yl]acetic acid?

The canonical SMILES for 2-[4-[3-[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]indol-1-yl]acetic acid is CCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCCOc1cccc2c1ccn2CC(=O)O.

What is the InChIKey of 2-[4-[3-[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]indol-1-yl]acetic acid?

The InChIKey is FJSQWIRRUXZDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3S/c1-2-5-20-23(35-25(30-20)17-9-11-18(12-10-17)26(27,28)29)8-4-15-34-22-7-3-6-21-19(22)13-14-31(21)16-24(32)33/h3,6-7,9-14H,2,4-5,8,15-16H2,1H3,(H,32,33).

What are the key properties of 2-[4-[3-[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]indol-1-yl]acetic acid?

2-[4-[3-[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]indol-1-yl]acetic acid has a molecular weight of 502.56 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 142952077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).