1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid

C11H8F3NO2 — CID 54593552

IUPAC1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H8F3NO2/c1-15-8-3-2-7(11(12,13)14)4-6(8)5-9(15)10(16)17/h2-5H,1H3,(H,16,17)
InChIKeyBJHNBAXVLXMLIM-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.90
Rot. Bonds1

About 1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid

1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 54593552) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is 1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID54593552
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H8F3NO2/c1-15-8-3-2-7(11(12,13)14)4-6(8)5-9(15)10(16)17/h2-5H,1H3,(H,16,17)
InChIKeyBJHNBAXVLXMLIM-UHFFFAOYSA-N
XLogP2.90
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid (CID 54593552) is 1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is BJHNBAXVLXMLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c1-15-8-3-2-7(11(12,13)14)4-6(8)5-9(15)10(16)17/h2-5H,1H3,(H,16,17).
What are the key properties of 1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid?
1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 243.18 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 54593552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).