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

C23H19F3N2O2S — CID 11532350

IUPAC2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-3-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCn1cc(CC(=O)O)c2ccccc21
InChIInChI=1S/C23H19F3N2O2S/c1-14-20(31-22(27-14)15-6-8-17(9-7-15)23(24,25)26)10-11-28-13-16(12-21(29)30)18-4-2-3-5-19(18)28/h2-9,13H,10-12H2,1H3,(H,29,30)
InChIKeyVLYSVWGUZSONRP-UHFFFAOYSA-N
MW444.48 g/mol
LogP5.96
Rot. Bonds6

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

2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-3-yl]acetic acid (PubChem CID 11532350) has the molecular formula C23H19F3N2O2S and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-3-yl]acetic acid
PubChem CID11532350
Molecular FormulaC23H19F3N2O2S
Molecular Weight444.48 g/mol
Exact Mass444.11
IUPAC Name2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-3-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCn1cc(CC(=O)O)c2ccccc21
InChIInChI=1S/C23H19F3N2O2S/c1-14-20(31-22(27-14)15-6-8-17(9-7-15)23(24,25)26)10-11-28-13-16(12-21(29)30)18-4-2-3-5-19(18)28/h2-9,13H,10-12H2,1H3,(H,29,30)
InChIKeyVLYSVWGUZSONRP-UHFFFAOYSA-N
XLogP5.96
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-3-yl]acetic acid (CID 11532350) is 2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-3-yl]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCn1cc(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-3-yl]acetic acid?
The InChIKey is VLYSVWGUZSONRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2S/c1-14-20(31-22(27-14)15-6-8-17(9-7-15)23(24,25)26)10-11-28-13-16(12-21(29)30)18-4-2-3-5-19(18)28/h2-9,13H,10-12H2,1H3,(H,29,30).
What are the key properties of 2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-3-yl]acetic acid?
2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-3-yl]acetic acid has a molecular weight of 444.48 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]indol-3-yl]acetic acid is sourced from PubChem (CID 11532350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).