3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid

C13H12F3NO2 — CID 117197320

IUPAC3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid
SMILESCn1cc(CCC(=O)O)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C13H12F3NO2/c1-17-7-8(5-6-11(18)19)9-3-2-4-10(12(9)17)13(14,15)16/h2-4,7H,5-6H2,1H3,(H,18,19)
InChIKeyOVPCELDTJOLUFS-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.21
Rot. Bonds3

About 3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid

3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid (PubChem CID 117197320) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid
PubChem CID117197320
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid
SMILESCn1cc(CCC(=O)O)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C13H12F3NO2/c1-17-7-8(5-6-11(18)19)9-3-2-4-10(12(9)17)13(14,15)16/h2-4,7H,5-6H2,1H3,(H,18,19)
InChIKeyOVPCELDTJOLUFS-UHFFFAOYSA-N
XLogP3.21
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propan-1-amine
CID 117197311
3-(7-ethynyl-1-methylindol-3-yl)propanoic acid
CID 138576740
3-(7-cyclopropyl-1-methylindol-3-yl)propanoic acid
CID 134481132
2-[1-methyl-7-(trifluoromethyl)indol-3-yl]propan-2-ol
CID 117197297
3-(7-chloro-1-ethylindol-3-yl)propanoic acid
CID 117197744
3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid
CID 84690441
2-[1-propan-2-yl-7-(trifluoromethyl)indol-3-yl]ethanamine
CID 117197355
3-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]propanoic acid
CID 117196621
3-[2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84677751
3-[1-methyl-7-(trifluoromethyl)indol-3-yl]-1,2-oxazole-5-carboxylic acid
CID 115108350
1-(carboxymethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 43831649
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid?
The IUPAC name of 3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid (CID 117197320) is 3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid is Cn1cc(CCC(=O)O)c2cccc(C(F)(F)F)c21.
What is the InChIKey of 3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid?
The InChIKey is OVPCELDTJOLUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-17-7-8(5-6-11(18)19)9-3-2-4-10(12(9)17)13(14,15)16/h2-4,7H,5-6H2,1H3,(H,18,19).
What are the key properties of 3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid?
3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid has a molecular weight of 271.24 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid is sourced from PubChem (CID 117197320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).