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

C25H23F3N2O3S — CID 11202609

IUPAC2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-1H-indol-3-yl]acetic acid
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1C(C)Oc1ccc2[nH]cc(CC(=O)O)c2c1
InChIInChI=1S/C25H23F3N2O3S/c1-13(2)22-23(34-24(30-22)15-4-6-17(7-5-15)25(26,27)28)14(3)33-18-8-9-20-19(11-18)16(12-29-20)10-21(31)32/h4-9,11-14,29H,10H2,1-3H3,(H,31,32)
InChIKeyAGYATJFRYWOBHM-UHFFFAOYSA-N
MW488.53 g/mol
LogP7.20
Rot. Bonds7

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

2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-1H-indol-3-yl]acetic acid (PubChem CID 11202609) 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]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-1H-indol-3-yl]acetic acid
PubChem CID11202609
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]-1H-indol-3-yl]acetic acid
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1C(C)Oc1ccc2[nH]cc(CC(=O)O)c2c1
InChIInChI=1S/C25H23F3N2O3S/c1-13(2)22-23(34-24(30-22)15-4-6-17(7-5-15)25(26,27)28)14(3)33-18-8-9-20-19(11-18)16(12-29-20)10-21(31)32/h4-9,11-14,29H,10H2,1-3H3,(H,31,32)
InChIKeyAGYATJFRYWOBHM-UHFFFAOYSA-N
XLogP7.20
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-1H-indol-3-yl]acetic acid (CID 11202609) is 2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-1H-indol-3-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]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-1H-indol-3-yl]acetic acid is CC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1C(C)Oc1ccc2[nH]cc(CC(=O)O)c2c1.
What is the InChIKey of 2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-1H-indol-3-yl]acetic acid?
The InChIKey is AGYATJFRYWOBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3S/c1-13(2)22-23(34-24(30-22)15-4-6-17(7-5-15)25(26,27)28)14(3)33-18-8-9-20-19(11-18)16(12-29-20)10-21(31)32/h4-9,11-14,29H,10H2,1-3H3,(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]-1H-indol-3-yl]acetic acid?
2-[5-[1-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-1H-indol-3-yl]acetic acid has a molecular weight of 488.53 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 11202609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).