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

C24H21F3N2O3S — CID 58677196

IUPAC2-[1-methyl-5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-3-yl]acetic acid
SMILESCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2c(c1)c(CC(=O)O)cn2C
InChIInChI=1S/C24H21F3N2O3S/c1-14-20(28-23(33-14)15-3-5-17(6-4-15)24(25,26)27)9-10-32-18-7-8-21-19(12-18)16(11-22(30)31)13-29(21)2/h3-8,12-13H,9-11H2,1-2H3,(H,30,31)
InChIKeyCNBFPRIVTJPDNS-UHFFFAOYSA-N
MW474.50 g/mol
LogP5.88
Rot. Bonds7

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

2-[1-methyl-5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-3-yl]acetic acid (PubChem CID 58677196) has the molecular formula C24H21F3N2O3S and a molecular weight of 474.50 g/mol. Its IUPAC name is 2-[1-methyl-5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-methyl-5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-3-yl]acetic acid
PubChem CID58677196
Molecular FormulaC24H21F3N2O3S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Name2-[1-methyl-5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-3-yl]acetic acid
SMILESCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2c(c1)c(CC(=O)O)cn2C
InChIInChI=1S/C24H21F3N2O3S/c1-14-20(28-23(33-14)15-3-5-17(6-4-15)24(25,26)27)9-10-32-18-7-8-21-19(12-18)16(11-22(30)31)13-29(21)2/h3-8,12-13H,9-11H2,1-2H3,(H,30,31)
InChIKeyCNBFPRIVTJPDNS-UHFFFAOYSA-N
XLogP5.88
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-methyl-5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-3-yl]acetic acid (CID 58677196) is 2-[1-methyl-5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-methyl-5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-methyl-5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-3-yl]acetic acid is Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc2c(c1)c(CC(=O)O)cn2C.
What is the InChIKey of 2-[1-methyl-5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-3-yl]acetic acid?
The InChIKey is CNBFPRIVTJPDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3S/c1-14-20(28-23(33-14)15-3-5-17(6-4-15)24(25,26)27)9-10-32-18-7-8-21-19(12-18)16(11-22(30)31)13-29(21)2/h3-8,12-13H,9-11H2,1-2H3,(H,30,31).
What are the key properties of 2-[1-methyl-5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-3-yl]acetic acid?
2-[1-methyl-5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-3-yl]acetic acid has a molecular weight of 474.50 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-5-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]indol-3-yl]acetic acid is sourced from PubChem (CID 58677196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).