methyl 3-[1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]indol-3-yl]propanoate

C23H19F3N2O2S — CID 58838100

IUPACmethyl 3-[1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]indol-3-yl]propanoate
SMILESCOC(=O)CCc1cn(Cc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c2ccccc12
InChIInChI=1S/C23H19F3N2O2S/c1-30-22(29)11-8-16-12-28(20-5-3-2-4-18(16)20)13-21-27-19(14-31-21)15-6-9-17(10-7-15)23(24,25)26/h2-7,9-10,12,14H,8,11,13H2,1H3
InChIKeyKUZHMCPISXCDJT-UHFFFAOYSA-N
MW444.48 g/mol
LogP5.94
Rot. Bonds6

About methyl 3-[1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]indol-3-yl]propanoate

methyl 3-[1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]indol-3-yl]propanoate (PubChem CID 58838100) has the molecular formula C23H19F3N2O2S and a molecular weight of 444.48 g/mol. Its IUPAC name is methyl 3-[1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]indol-3-yl]propanoate
PubChem CID58838100
Molecular FormulaC23H19F3N2O2S
Molecular Weight444.48 g/mol
Exact Mass444.11
IUPAC Namemethyl 3-[1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]indol-3-yl]propanoate
SMILESCOC(=O)CCc1cn(Cc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c2ccccc12
InChIInChI=1S/C23H19F3N2O2S/c1-30-22(29)11-8-16-12-28(20-5-3-2-4-18(16)20)13-21-27-19(14-31-21)15-6-9-17(10-7-15)23(24,25)26/h2-7,9-10,12,14H,8,11,13H2,1H3
InChIKeyKUZHMCPISXCDJT-UHFFFAOYSA-N
XLogP5.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]indol-3-yl]propanoate?
The IUPAC name of methyl 3-[1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]indol-3-yl]propanoate (CID 58838100) is methyl 3-[1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]indol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]indol-3-yl]propanoate?
The canonical SMILES for methyl 3-[1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]indol-3-yl]propanoate is COC(=O)CCc1cn(Cc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c2ccccc12.
What is the InChIKey of methyl 3-[1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]indol-3-yl]propanoate?
The InChIKey is KUZHMCPISXCDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2S/c1-30-22(29)11-8-16-12-28(20-5-3-2-4-18(16)20)13-21-27-19(14-31-21)15-6-9-17(10-7-15)23(24,25)26/h2-7,9-10,12,14H,8,11,13H2,1H3.
What are the key properties of methyl 3-[1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]indol-3-yl]propanoate?
methyl 3-[1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]indol-3-yl]propanoate has a molecular weight of 444.48 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]indol-3-yl]propanoate is sourced from PubChem (CID 58838100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).