3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-7-yl]propanoic acid

C23H19F3N2O2S — CID 11704932

IUPAC3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-7-yl]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1ccc2cccc(CCC(=O)O)c21
InChIInChI=1S/C23H19F3N2O2S/c1-14-19(31-22(27-14)17-5-8-18(9-6-17)23(24,25)26)13-28-12-11-16-4-2-3-15(21(16)28)7-10-20(29)30/h2-6,8-9,11-12H,7,10,13H2,1H3,(H,29,30)
InChIKeyMBACXIHERRNUKC-UHFFFAOYSA-N
MW444.48 g/mol
LogP6.16
Rot. Bonds6

About 3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-7-yl]propanoic acid

3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-7-yl]propanoic acid (PubChem CID 11704932) has the molecular formula C23H19F3N2O2S and a molecular weight of 444.48 g/mol. Its IUPAC name is 3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-7-yl]propanoic acid
PubChem CID11704932
Molecular FormulaC23H19F3N2O2S
Molecular Weight444.48 g/mol
Exact Mass444.11
IUPAC Name3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-7-yl]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1ccc2cccc(CCC(=O)O)c21
InChIInChI=1S/C23H19F3N2O2S/c1-14-19(31-22(27-14)17-5-8-18(9-6-17)23(24,25)26)13-28-12-11-16-4-2-3-15(21(16)28)7-10-20(29)30/h2-6,8-9,11-12H,7,10,13H2,1H3,(H,29,30)
InChIKeyMBACXIHERRNUKC-UHFFFAOYSA-N
XLogP6.16
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-7-yl]propanoic acid?
The IUPAC name of 3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-7-yl]propanoic acid (CID 11704932) is 3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-7-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-7-yl]propanoic acid?
The canonical SMILES for 3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-7-yl]propanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1ccc2cccc(CCC(=O)O)c21.
What is the InChIKey of 3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-7-yl]propanoic acid?
The InChIKey is MBACXIHERRNUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2S/c1-14-19(31-22(27-14)17-5-8-18(9-6-17)23(24,25)26)13-28-12-11-16-4-2-3-15(21(16)28)7-10-20(29)30/h2-6,8-9,11-12H,7,10,13H2,1H3,(H,29,30).
What are the key properties of 3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-7-yl]propanoic acid?
3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-7-yl]propanoic acid has a molecular weight of 444.48 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-7-yl]propanoic acid is sourced from PubChem (CID 11704932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).