2-methyl-4-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid

C11H10F3NO2 — CID 117193277

IUPAC2-methyl-4-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid
SMILESCC1(C(=O)O)Cc2c(cccc2C(F)(F)F)N1
InChIInChI=1S/C11H10F3NO2/c1-10(9(16)17)5-6-7(11(12,13)14)3-2-4-8(6)15-10/h2-4,15H,5H2,1H3,(H,16,17)
InChIKeyHMWGKDDYEKIMJV-UHFFFAOYSA-N
MW245.20 g/mol
LogP2.52
Rot. Bonds1

About 2-methyl-4-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid

2-methyl-4-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid (PubChem CID 117193277) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 2-methyl-4-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid
PubChem CID117193277
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name2-methyl-4-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid
SMILESCC1(C(=O)O)Cc2c(cccc2C(F)(F)F)N1
InChIInChI=1S/C11H10F3NO2/c1-10(9(16)17)5-6-7(11(12,13)14)3-2-4-8(6)15-10/h2-4,15H,5H2,1H3,(H,16,17)
InChIKeyHMWGKDDYEKIMJV-UHFFFAOYSA-N
XLogP2.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 2-methyl-4-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid (CID 117193277) is 2-methyl-4-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 2-methyl-4-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 2-methyl-4-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid is CC1(C(=O)O)Cc2c(cccc2C(F)(F)F)N1.
What is the InChIKey of 2-methyl-4-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid?
The InChIKey is HMWGKDDYEKIMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-10(9(16)17)5-6-7(11(12,13)14)3-2-4-8(6)15-10/h2-4,15H,5H2,1H3,(H,16,17).
What are the key properties of 2-methyl-4-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid?
2-methyl-4-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid has a molecular weight of 245.20 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(trifluoromethyl)-1,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 117193277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).