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

C24H21F3N2O3S — CID 58677192

IUPAC2-[5-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]-1H-indol-3-yl]acetic acid
SMILESCc1sc(-c2ccc(C(F)(F)F)cc2)nc1[C@@H](C)COc1ccc2[nH]cc(CC(=O)O)c2c1
InChIInChI=1S/C24H21F3N2O3S/c1-13(12-32-18-7-8-20-19(10-18)16(11-28-20)9-21(30)31)22-14(2)33-23(29-22)15-3-5-17(6-4-15)24(25,26)27/h3-8,10-11,13,28H,9,12H2,1-2H3,(H,30,31)/t13-/m0/s1
InChIKeyAOLHHNVKNGIIMW-ZDUSSCGKSA-N
MW474.50 g/mol
LogP6.43
Rot. Bonds7

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

2-[5-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]-1H-indol-3-yl]acetic acid (PubChem CID 58677192) has the molecular formula C24H21F3N2O3S and a molecular weight of 474.50 g/mol. Its IUPAC name is 2-[5-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]-1H-indol-3-yl]acetic acid
PubChem CID58677192
Molecular FormulaC24H21F3N2O3S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Name2-[5-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]-1H-indol-3-yl]acetic acid
SMILESCc1sc(-c2ccc(C(F)(F)F)cc2)nc1[C@@H](C)COc1ccc2[nH]cc(CC(=O)O)c2c1
InChIInChI=1S/C24H21F3N2O3S/c1-13(12-32-18-7-8-20-19(10-18)16(11-28-20)9-21(30)31)22-14(2)33-23(29-22)15-3-5-17(6-4-15)24(25,26)27/h3-8,10-11,13,28H,9,12H2,1-2H3,(H,30,31)/t13-/m0/s1
InChIKeyAOLHHNVKNGIIMW-ZDUSSCGKSA-N
XLogP6.43
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]-1H-indol-3-yl]acetic acid (CID 58677192) is 2-[5-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]-1H-indol-3-yl]acetic acid is Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1[C@@H](C)COc1ccc2[nH]cc(CC(=O)O)c2c1.
What is the InChIKey of 2-[5-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]-1H-indol-3-yl]acetic acid?
The InChIKey is AOLHHNVKNGIIMW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H21F3N2O3S/c1-13(12-32-18-7-8-20-19(10-18)16(11-28-20)9-21(30)31)22-14(2)33-23(29-22)15-3-5-17(6-4-15)24(25,26)27/h3-8,10-11,13,28H,9,12H2,1-2H3,(H,30,31)/t13-/m0/s1.
What are the key properties of 2-[5-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]-1H-indol-3-yl]acetic acid?
2-[5-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]-1H-indol-3-yl]acetic acid has a molecular weight of 474.50 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 58677192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).