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

C29H23F3N2O3S — CID 11237971

IUPAC2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3CCc3ccccc3)ccc21
InChIInChI=1S/C29H23F3N2O3S/c30-29(31,32)22-9-7-20(8-10-22)28-33-24(12-6-19-4-2-1-3-5-19)26(38-28)18-37-23-11-13-25-21(16-23)14-15-34(25)17-27(35)36/h1-5,7-11,13-16H,6,12,17-18H2,(H,35,36)
InChIKeyLTCUPLFHQSNVOS-UHFFFAOYSA-N
MW536.58 g/mol
LogP7.23
Rot. Bonds9

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

2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid (PubChem CID 11237971) has the molecular formula C29H23F3N2O3S and a molecular weight of 536.58 g/mol. Its IUPAC name is 2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
PubChem CID11237971
Molecular FormulaC29H23F3N2O3S
Molecular Weight536.58 g/mol
Exact Mass536.14
IUPAC Name2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3CCc3ccccc3)ccc21
InChIInChI=1S/C29H23F3N2O3S/c30-29(31,32)22-9-7-20(8-10-22)28-33-24(12-6-19-4-2-1-3-5-19)26(38-28)18-37-23-11-13-25-21(16-23)14-15-34(25)17-27(35)36/h1-5,7-11,13-16H,6,12,17-18H2,(H,35,36)
InChIKeyLTCUPLFHQSNVOS-UHFFFAOYSA-N
XLogP7.23
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid (CID 11237971) is 2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid is O=C(O)Cn1ccc2cc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3CCc3ccccc3)ccc21.
What is the InChIKey of 2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
The InChIKey is LTCUPLFHQSNVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N2O3S/c30-29(31,32)22-9-7-20(8-10-22)28-33-24(12-6-19-4-2-1-3-5-19)26(38-28)18-37-23-11-13-25-21(16-23)14-15-34(25)17-27(35)36/h1-5,7-11,13-16H,6,12,17-18H2,(H,35,36).
What are the key properties of 2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid has a molecular weight of 536.58 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11237971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).