5-methyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid

C12H8F3NO3 — CID 84641540

IUPAC5-methyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid
SMILESCc1ccc2[nH]c(C(=O)O)c(C(=O)C(F)(F)F)c2c1
InChIInChI=1S/C12H8F3NO3/c1-5-2-3-7-6(4-5)8(9(16-7)11(18)19)10(17)12(13,14)15/h2-4,16H,1H3,(H,18,19)
InChIKeyYYNIEMNWPCFQFA-UHFFFAOYSA-N
MW271.19 g/mol
LogP2.92
Rot. Bonds2

About 5-methyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid

5-methyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid (PubChem CID 84641540) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is 5-methyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid
PubChem CID84641540
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Name5-methyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid
SMILESCc1ccc2[nH]c(C(=O)O)c(C(=O)C(F)(F)F)c2c1
InChIInChI=1S/C12H8F3NO3/c1-5-2-3-7-6(4-5)8(9(16-7)11(18)19)10(17)12(13,14)15/h2-4,16H,1H3,(H,18,19)
InChIKeyYYNIEMNWPCFQFA-UHFFFAOYSA-N
XLogP2.92
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-methyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,7-dimethyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid
CID 84643469
5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214142
5-fluoro-3-methyl-1H-indole-2-carboxylic acid
CID 1132967
1-fluoro-6-methyl-9H-carbazole-3-carboxylic acid
CID 150426776
3-ethenyl-6-methyl-2-oxo-1H-quinoline-4-carboxylic acid
CID 13445599
6-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid
CID 83488076
(2,5-dimethyl-1H-indol-3-yl)-(4-fluorophenyl)methanone
CID 82092209
3,6-dimethyl-9H-carbazole
CID 144942624
5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid
CID 82214134
6-methyl-3-(4-methylanilino)-2-oxo-1H-quinoline-4-carboxylic acid
CID 102480399
3-amino-5-methyl-1H-indole-2-carbohydrazide
CID 933858
6-methyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-2-carboxylic acid
CID 71625868

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 5-methyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid (CID 84641540) is 5-methyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-methyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid is Cc1ccc2[nH]c(C(=O)O)c(C(=O)C(F)(F)F)c2c1.
What is the InChIKey of 5-methyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid?
The InChIKey is YYNIEMNWPCFQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c1-5-2-3-7-6(4-5)8(9(16-7)11(18)19)10(17)12(13,14)15/h2-4,16H,1H3,(H,18,19).
What are the key properties of 5-methyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid?
5-methyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid has a molecular weight of 271.19 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 84641540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).