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

C25H23F3N2O3S — CID 11225551

IUPAC2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1C(C)Oc1ccc2c(ccn2CC(=O)O)c1
InChIInChI=1S/C25H23F3N2O3S/c1-14(2)22-23(34-24(29-22)16-4-6-18(7-5-16)25(26,27)28)15(3)33-19-8-9-20-17(12-19)10-11-30(20)13-21(31)32/h4-12,14-15H,13H2,1-3H3,(H,31,32)
InChIKeyOUZPFBWJLDXERB-UHFFFAOYSA-N
MW488.53 g/mol
LogP7.13
Rot. Bonds7

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

2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid (PubChem CID 11225551) has the molecular formula C25H23F3N2O3S and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid
PubChem CID11225551
Molecular FormulaC25H23F3N2O3S
Molecular Weight488.53 g/mol
Exact Mass488.14
IUPAC Name2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1C(C)Oc1ccc2c(ccn2CC(=O)O)c1
InChIInChI=1S/C25H23F3N2O3S/c1-14(2)22-23(34-24(29-22)16-4-6-18(7-5-16)25(26,27)28)15(3)33-19-8-9-20-17(12-19)10-11-30(20)13-21(31)32/h4-12,14-15H,13H2,1-3H3,(H,31,32)
InChIKeyOUZPFBWJLDXERB-UHFFFAOYSA-N
XLogP7.13
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-{6-methoxy-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9844233
2-{5-phenoxy-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9847444
2-{5-methoxy-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9866031
2-[5-(benzyloxy)-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl]acetic acid
CID 9913118
3-(3-(tert-butylthio)-5-(pyridin-2-ylmethoxy)-1-(4-(thiazol-2-yl)benzyl)-1H-indol-2-yl)-2,2-dimethylpropanoic acid
CID 16223655
3-[3-Tert-butylsulfanyl-1-[[4-(2-ethoxy-1,3-thiazol-4-yl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
CID 16226489
1-(Thiazol-2-yl)benzyl-3-[5-(pyridine-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic Acid
CID 16224046
1-(Thiazol-2-yl)benzyl-3-[3-(3,3-dimethylbut-1-yl)-5-(pyridine-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic Acid
CID 16224051
3-(3-(tert-butylthio)-1-(4-(5-methylthiazol-2-yl)benzyl)-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid
CID 16224457
1-(Thiazol-2-yl)benzyl-3-[3-(cyclobutylmethyl)-5-(pyridine-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic Acid
CID 16224458
3-(3-(tert-butylthio)-1-(4-(5-fluorothiazol-2-yl)benzyl)-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid
CID 16224844
3-(3-(tert-butylthio)-1-(4-(2-methoxythiazol-4-yl)benzyl)-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid
CID 16225463

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid (CID 11225551) is 2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid is CC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1C(C)Oc1ccc2c(ccn2CC(=O)O)c1.
What is the InChIKey of 2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid?
The InChIKey is OUZPFBWJLDXERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3S/c1-14(2)22-23(34-24(29-22)16-4-6-18(7-5-16)25(26,27)28)15(3)33-19-8-9-20-17(12-19)10-11-30(20)13-21(31)32/h4-12,14-15H,13H2,1-3H3,(H,31,32).
What are the key properties of 2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid?
2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid has a molecular weight of 488.53 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11225551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).