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

C26H25F3N2O3S — CID 142952077

IUPAC2-[4-[3-[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]indol-1-yl]acetic acid
SMILESCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCCOc1cccc2c1ccn2CC(=O)O
InChIInChI=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)
InChIKeyFJSQWIRRUXZDAX-UHFFFAOYSA-N
MW502.56 g/mol
LogP6.83
Rot. Bonds10

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 Name2-[4-[3-[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]indol-1-yl]acetic acid
PubChem CID142952077
Molecular FormulaC26H25F3N2O3S
Molecular Weight502.56 g/mol
Exact Mass502.15
IUPAC Name2-[4-[3-[4-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]indol-1-yl]acetic acid
SMILESCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCCOc1cccc2c1ccn2CC(=O)O
InChIInChI=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)
InChIKeyFJSQWIRRUXZDAX-UHFFFAOYSA-N
XLogP6.83
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 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).