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

C23H19F3N2O3S — CID 10288509

IUPAC2-[3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(c1)c(C)cn2CC(=O)O
InChIInChI=1S/C23H19F3N2O3S/c1-13-10-28(11-21(29)30)19-8-7-17(9-18(13)19)31-12-20-14(2)27-22(32-20)15-3-5-16(6-4-15)23(24,25)26/h3-10H,11-12H2,1-2H3,(H,29,30)
InChIKeyCMGPSMPSLRLLRJ-UHFFFAOYSA-N
MW460.48 g/mol
LogP6.06
Rot. Bonds6

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

2-[3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid (PubChem CID 10288509) has the molecular formula C23H19F3N2O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is 2-[3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
PubChem CID10288509
Molecular FormulaC23H19F3N2O3S
Molecular Weight460.48 g/mol
Exact Mass460.11
IUPAC Name2-[3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(c1)c(C)cn2CC(=O)O
InChIInChI=1S/C23H19F3N2O3S/c1-13-10-28(11-21(29)30)19-8-7-17(9-18(13)19)31-12-20-14(2)27-22(32-20)15-3-5-16(6-4-15)23(24,25)26/h3-10H,11-12H2,1-2H3,(H,29,30)
InChIKeyCMGPSMPSLRLLRJ-UHFFFAOYSA-N
XLogP6.06
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid (CID 10288509) is 2-[3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(c1)c(C)cn2CC(=O)O.
What is the InChIKey of 2-[3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
The InChIKey is CMGPSMPSLRLLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3S/c1-13-10-28(11-21(29)30)19-8-7-17(9-18(13)19)31-12-20-14(2)27-22(32-20)15-3-5-16(6-4-15)23(24,25)26/h3-10H,11-12H2,1-2H3,(H,29,30).
What are the key properties of 2-[3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
2-[3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid has a molecular weight of 460.48 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 10288509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).