6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid

C17H12F3NO2S — CID 71625868

IUPAC6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid
SMILESCc1ccc2c(Sc3ccc(C(F)(F)F)cc3)c(C(=O)O)[nH]c2c1
InChIInChI=1S/C17H12F3NO2S/c1-9-2-7-12-13(8-9)21-14(16(22)23)15(12)24-11-5-3-10(4-6-11)17(18,19)20/h2-8,21H,1H3,(H,22,23)
InChIKeyOPCIYSSDOTVKTK-UHFFFAOYSA-N
MW351.35 g/mol
LogP5.34
Rot. Bonds3

About 6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid

6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid (PubChem CID 71625868) has the molecular formula C17H12F3NO2S and a molecular weight of 351.35 g/mol. Its IUPAC name is 6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid
PubChem CID71625868
Molecular FormulaC17H12F3NO2S
Molecular Weight351.35 g/mol
Exact Mass351.05
IUPAC Name6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid
SMILESCc1ccc2c(Sc3ccc(C(F)(F)F)cc3)c(C(=O)O)[nH]c2c1
InChIInChI=1S/C17H12F3NO2S/c1-9-2-7-12-13(8-9)21-14(16(22)23)15(12)24-11-5-3-10(4-6-11)17(18,19)20/h2-8,21H,1H3,(H,22,23)
InChIKeyOPCIYSSDOTVKTK-UHFFFAOYSA-N
XLogP5.34
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.35
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid?
The IUPAC name of 6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid (CID 71625868) is 6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid is Cc1ccc2c(Sc3ccc(C(F)(F)F)cc3)c(C(=O)O)[nH]c2c1.
What is the InChIKey of 6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid?
The InChIKey is OPCIYSSDOTVKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO2S/c1-9-2-7-12-13(8-9)21-14(16(22)23)15(12)24-11-5-3-10(4-6-11)17(18,19)20/h2-8,21H,1H3,(H,22,23).
What are the key properties of 6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid?
6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid has a molecular weight of 351.35 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 71625868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).