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

C31H27F3N2O3S — CID 11215171

IUPAC2-methyl-2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1ccc2cc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3CCc3ccccc3)ccc21
InChIInChI=1S/C31H27F3N2O3S/c1-30(2,29(37)38)36-17-16-22-18-24(13-15-26(22)36)39-19-27-25(14-8-20-6-4-3-5-7-20)35-28(40-27)21-9-11-23(12-10-21)31(32,33)34/h3-7,9-13,15-18H,8,14,19H2,1-2H3,(H,37,38)
InChIKeyKDSPWMINRJVHTD-UHFFFAOYSA-N
MW564.63 g/mol
LogP7.97
Rot. Bonds9

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

2-methyl-2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid (PubChem CID 11215171) has the molecular formula C31H27F3N2O3S and a molecular weight of 564.63 g/mol. Its IUPAC name is 2-methyl-2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid
PubChem CID11215171
Molecular FormulaC31H27F3N2O3S
Molecular Weight564.63 g/mol
Exact Mass564.17
IUPAC Name2-methyl-2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1ccc2cc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3CCc3ccccc3)ccc21
InChIInChI=1S/C31H27F3N2O3S/c1-30(2,29(37)38)36-17-16-22-18-24(13-15-26(22)36)39-19-27-25(14-8-20-6-4-3-5-7-20)35-28(40-27)21-9-11-23(12-10-21)31(32,33)34/h3-7,9-13,15-18H,8,14,19H2,1-2H3,(H,37,38)
InChIKeyKDSPWMINRJVHTD-UHFFFAOYSA-N
XLogP7.97
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid (CID 11215171) is 2-methyl-2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid is CC(C)(C(=O)O)n1ccc2cc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3CCc3ccccc3)ccc21.
What is the InChIKey of 2-methyl-2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid?
The InChIKey is KDSPWMINRJVHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2O3S/c1-30(2,29(37)38)36-17-16-22-18-24(13-15-26(22)36)39-19-27-25(14-8-20-6-4-3-5-7-20)35-28(40-27)21-9-11-23(12-10-21)31(32,33)34/h3-7,9-13,15-18H,8,14,19H2,1-2H3,(H,37,38).
What are the key properties of 2-methyl-2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid?
2-methyl-2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid has a molecular weight of 564.63 g/mol, XLogP of 7.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-[[4-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 11215171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).