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

C21H15F3N2O2S — CID 11633054

IUPAC1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-3-carboxylic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cc(C(=O)O)c2ccccc21
InChIInChI=1S/C21H15F3N2O2S/c1-12-18(11-26-10-16(20(27)28)15-4-2-3-5-17(15)26)29-19(25-12)13-6-8-14(9-7-13)21(22,23)24/h2-10H,11H2,1H3,(H,27,28)
InChIKeyDEAIUGKTHFQALP-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-3-carboxylic acid

1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-3-carboxylic acid (PubChem CID 11633054) 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-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-3-carboxylic acid
PubChem CID11633054
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-3-carboxylic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cc(C(=O)O)c2ccccc21
InChIInChI=1S/C21H15F3N2O2S/c1-12-18(11-26-10-16(20(27)28)15-4-2-3-5-17(15)26)29-19(25-12)13-6-8-14(9-7-13)21(22,23)24/h2-10H,11H2,1H3,(H,27,28)
InChIKeyDEAIUGKTHFQALP-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

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Related Compounds

4,6-dimethyl-3-(1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid
CID 676133
2-(3-Cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46853752
2-[3-Cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896703
2-(1-Benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896707
2-[3-Cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896909
4-Methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid
CID 46897184
2-(3-Cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 68755082
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-[1-[2,6-Bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid
CID 162659862
2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)carbonyl]-1H-indol-1-yl}acetic acid
CID 11292212
5-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-1H-indole-3-carboxylic acid
CID 156011972

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-3-carboxylic acid?
The IUPAC name of 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-3-carboxylic acid (CID 11633054) is 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-3-carboxylic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-3-carboxylic acid?
The InChIKey is DEAIUGKTHFQALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2S/c1-12-18(11-26-10-16(20(27)28)15-4-2-3-5-17(15)26)29-19(25-12)13-6-8-14(9-7-13)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-3-carboxylic acid?
1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indole-3-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-3-carboxylic acid is sourced from PubChem (CID 11633054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).