2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid

C12H10F3NO2 — CID 22490524

IUPAC2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid
SMILESCc1[nH]c2ccc(C(F)(F)F)cc2c1CC(=O)O
InChIInChI=1S/C12H10F3NO2/c1-6-8(5-11(17)18)9-4-7(12(13,14)15)2-3-10(9)16-6/h2-4,16H,5H2,1H3,(H,17,18)
InChIKeySIIBWPIHYPORDK-UHFFFAOYSA-N
MW257.21 g/mol
LogP3.12
Rot. Bonds2

About 2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid

2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid (PubChem CID 22490524) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid
PubChem CID22490524
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid
SMILESCc1[nH]c2ccc(C(F)(F)F)cc2c1CC(=O)O
InChIInChI=1S/C12H10F3NO2/c1-6-8(5-11(17)18)9-4-7(12(13,14)15)2-3-10(9)16-6/h2-4,16H,5H2,1H3,(H,17,18)
InChIKeySIIBWPIHYPORDK-UHFFFAOYSA-N
XLogP3.12
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic 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

2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 18542320
2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid
CID 21191839
3-(carboxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole-5-carboxylic acid
CID 3956737
2-[5-tert-butyl-2-(4-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 3679279
2-[2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]acetic acid
CID 68754879
2-[12-(carboxymethyl)-2-(trifluoromethyl)tetracen-5-yl]acetic acid
CID 19009340
2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid
CID 4569449
3-ethyl-2-propyl-5-(trifluoromethyl)-1H-indole
CID 155108242
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N,N-dimethylacetamide
CID 31968622
2-(2-methyl-4-oxo-6-propan-2-yloxy-1H-quinolin-3-yl)acetic acid
CID 82248182
2-[4-oxo-6-(trifluoromethyl)-1H-quinolin-2-yl]acetamide
CID 25174759
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 113212039

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid (CID 22490524) is 2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid is Cc1[nH]c2ccc(C(F)(F)F)cc2c1CC(=O)O.
What is the InChIKey of 2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid?
The InChIKey is SIIBWPIHYPORDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-6-8(5-11(17)18)9-4-7(12(13,14)15)2-3-10(9)16-6/h2-4,16H,5H2,1H3,(H,17,18).
What are the key properties of 2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid?
2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid has a molecular weight of 257.21 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 22490524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).