2-[1-methyl-5-(trifluoromethyl)indol-2-yl]propanoic acid

C13H12F3NO2 — CID 117121468

IUPAC2-[1-methyl-5-(trifluoromethyl)indol-2-yl]propanoic acid
SMILESCC(C(=O)O)c1cc2cc(C(F)(F)F)ccc2n1C
InChIInChI=1S/C13H12F3NO2/c1-7(12(18)19)11-6-8-5-9(13(14,15)16)3-4-10(8)17(11)2/h3-7H,1-2H3,(H,18,19)
InChIKeyDPDZFDUCRIJTLE-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.39
Rot. Bonds2

About 2-[1-methyl-5-(trifluoromethyl)indol-2-yl]propanoic acid

2-[1-methyl-5-(trifluoromethyl)indol-2-yl]propanoic acid (PubChem CID 117121468) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-[1-methyl-5-(trifluoromethyl)indol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-methyl-5-(trifluoromethyl)indol-2-yl]propanoic acid
PubChem CID117121468
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name2-[1-methyl-5-(trifluoromethyl)indol-2-yl]propanoic acid
SMILESCC(C(=O)O)c1cc2cc(C(F)(F)F)ccc2n1C
InChIInChI=1S/C13H12F3NO2/c1-7(12(18)19)11-6-8-5-9(13(14,15)16)3-4-10(8)17(11)2/h3-7H,1-2H3,(H,18,19)
InChIKeyDPDZFDUCRIJTLE-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-amino-2-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]acetic acid
CID 115072108
3-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207682
3-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]butanoic acid
CID 117121481
2-(6-bromo-1-methylindol-2-yl)propanoic acid
CID 117122840
2-[6-(trifluoromethyl)indol-1-yl]propanoic acid
CID 123394835
1-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]ethanone
CID 117121465
methyl 2-amino-2-[1-ethyl-5-(trifluoromethyl)indol-2-yl]acetate
CID 115072109
4-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]amino]butanoic acid
CID 119171048
1-[2-methyl-5-(trifluoromethyl)indol-1-yl]ethanone
CID 72547489
1-methyl-N-[2-[(R)-methylsulfinyl]ethyl]-5-(trifluoromethyl)indole-2-carboxamide
CID 96562519
2-(5-chloro-1-methylindol-2-yl)-2-hydroxyacetic acid
CID 115072026
2-(5-bromo-1-methylindol-2-yl)-2-hydroxyacetic acid
CID 115072027

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-5-(trifluoromethyl)indol-2-yl]propanoic acid?
The IUPAC name of 2-[1-methyl-5-(trifluoromethyl)indol-2-yl]propanoic acid (CID 117121468) is 2-[1-methyl-5-(trifluoromethyl)indol-2-yl]propanoic acid.
What is the SMILES notation for 2-[1-methyl-5-(trifluoromethyl)indol-2-yl]propanoic acid?
The canonical SMILES for 2-[1-methyl-5-(trifluoromethyl)indol-2-yl]propanoic acid is CC(C(=O)O)c1cc2cc(C(F)(F)F)ccc2n1C.
What is the InChIKey of 2-[1-methyl-5-(trifluoromethyl)indol-2-yl]propanoic acid?
The InChIKey is DPDZFDUCRIJTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-7(12(18)19)11-6-8-5-9(13(14,15)16)3-4-10(8)17(11)2/h3-7H,1-2H3,(H,18,19).
What are the key properties of 2-[1-methyl-5-(trifluoromethyl)indol-2-yl]propanoic acid?
2-[1-methyl-5-(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-5-(trifluoromethyl)indol-2-yl]propanoic acid is sourced from PubChem (CID 117121468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).