1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-6-carboxylic acid

C21H15F3N2O2S — CID 11690193

IUPAC1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-6-carboxylic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1ccc2ccc(C(=O)O)cc21
InChIInChI=1S/C21H15F3N2O2S/c1-12-18(11-26-9-8-13-2-3-15(20(27)28)10-17(13)26)29-19(25-12)14-4-6-16(7-5-14)21(22,23)24/h2-10H,11H2,1H3,(H,27,28)
InChIKeyHNISLYJDUKQAIO-UHFFFAOYSA-N
MW416.42 g/mol
LogP5.84
Rot. Bonds4

About 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-6-carboxylic acid

1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-6-carboxylic acid (PubChem CID 11690193) has the molecular formula C21H15F3N2O2S and a molecular weight of 416.42 g/mol. Its IUPAC name is 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-6-carboxylic acid
PubChem CID11690193
Molecular FormulaC21H15F3N2O2S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC Name1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-6-carboxylic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1ccc2ccc(C(=O)O)cc21
InChIInChI=1S/C21H15F3N2O2S/c1-12-18(11-26-9-8-13-2-3-15(20(27)28)10-17(13)26)29-19(25-12)14-4-6-16(7-5-14)21(22,23)24/h2-10H,11H2,1H3,(H,27,28)
InChIKeyHNISLYJDUKQAIO-UHFFFAOYSA-N
XLogP5.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-6-carboxylic acid with MolForge

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Related Compounds

1-Ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 156805892
1-Ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 162658959
5-[4-[[Bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid
CID 162644108
1-Ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 162655329
1-Ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 162668995
17-Cyclohexyl-4-methyl-5-thia-3,10-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),3,11(16),12,14-hexaene-13-carboxylic acid
CID 16072673
US20230348450, Example 60
CID 162757031
1-Ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 162671212
4-[2-(2-Propyl-4-pyridyl)thiazol-4-yl]benzoic acid
CID 118709524
2-[[1-(1,3-Thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid
CID 172688327
US20230348450, Example 277
CID 162757069
US20230348450, Example 287
CID 162757195

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-6-carboxylic acid?
The IUPAC name of 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-6-carboxylic acid (CID 11690193) is 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-6-carboxylic acid?
The canonical SMILES for 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-6-carboxylic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1ccc2ccc(C(=O)O)cc21.
What is the InChIKey of 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-6-carboxylic acid?
The InChIKey is HNISLYJDUKQAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2S/c1-12-18(11-26-9-8-13-2-3-15(20(27)28)10-17(13)26)29-19(25-12)14-4-6-16(7-5-14)21(22,23)24/h2-10H,11H2,1H3,(H,27,28).
What are the key properties of 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-6-carboxylic acid?
1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-6-carboxylic acid has a molecular weight of 416.42 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-6-carboxylic acid is sourced from PubChem (CID 11690193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).