2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid

C13H12F3NO2 — CID 117196564

IUPAC2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid
SMILESCC(C(=O)O)c1cc2cccc(C(F)(F)F)c2n1C
InChIInChI=1S/C13H12F3NO2/c1-7(12(18)19)10-6-8-4-3-5-9(13(14,15)16)11(8)17(10)2/h3-7H,1-2H3,(H,18,19)
InChIKeyUDEVIUPEDMIDPD-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.39
Rot. Bonds2

About 2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid

2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid (PubChem CID 117196564) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid
PubChem CID117196564
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid
SMILESCC(C(=O)O)c1cc2cccc(C(F)(F)F)c2n1C
InChIInChI=1S/C13H12F3NO2/c1-7(12(18)19)10-6-8-4-3-5-9(13(14,15)16)11(8)17(10)2/h3-7H,1-2H3,(H,18,19)
InChIKeyUDEVIUPEDMIDPD-UHFFFAOYSA-N
XLogP3.39
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid
CID 117196565
1-[1-methyl-7-(trifluoromethyl)indol-2-yl]propan-2-ol
CID 117196538
1-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]ethanol
CID 117196585
2-[1-methyl-5-(trifluoromethyl)indol-2-yl]propanoic acid
CID 117121468
3-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]propanoic acid
CID 117196621
2-amino-2-[1,2-dimethyl-7-(trifluoromethyl)indol-3-yl]acetic acid
CID 115073090
(2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid
CID 129389983
3-[1-methyl-7-(trifluoromethyl)indol-2-yl]propan-1-amine
CID 83919994
2-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propanoic acid
CID 175420502
2-(1,2-dimethylindol-7-yl)-2-methylpropanoic acid
CID 117205205
methyl 2-amino-2-(7-fluoro-1-methylindol-2-yl)acetate
CID 115072345
2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid
CID 115071811

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid?
The IUPAC name of 2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid (CID 117196564) is 2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid.
What is the SMILES notation for 2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid?
The canonical SMILES for 2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid is CC(C(=O)O)c1cc2cccc(C(F)(F)F)c2n1C.
What is the InChIKey of 2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid?
The InChIKey is UDEVIUPEDMIDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-7(12(18)19)10-6-8-4-3-5-9(13(14,15)16)11(8)17(10)2/h3-7H,1-2H3,(H,18,19).
What are the key properties of 2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid?
2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid has a molecular weight of 271.24 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid is sourced from PubChem (CID 117196564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).