2-amino-2-[1,2-dimethyl-7-(trifluoromethyl)indol-3-yl]acetic acid

C13H13F3N2O2 — CID 115073090

IUPAC2-amino-2-[1,2-dimethyl-7-(trifluoromethyl)indol-3-yl]acetic acid
SMILESCc1c(C(N)C(=O)O)c2cccc(C(F)(F)F)c2n1C
InChIInChI=1S/C13H13F3N2O2/c1-6-9(10(17)12(19)20)7-4-3-5-8(13(14,15)16)11(7)18(6)2/h3-5,10H,17H2,1-2H3,(H,19,20)
InChIKeyHYNHMNYJIOEITO-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.59
Rot. Bonds2

About 2-amino-2-[1,2-dimethyl-7-(trifluoromethyl)indol-3-yl]acetic acid

2-amino-2-[1,2-dimethyl-7-(trifluoromethyl)indol-3-yl]acetic acid (PubChem CID 115073090) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-amino-2-[1,2-dimethyl-7-(trifluoromethyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[1,2-dimethyl-7-(trifluoromethyl)indol-3-yl]acetic acid
PubChem CID115073090
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name2-amino-2-[1,2-dimethyl-7-(trifluoromethyl)indol-3-yl]acetic acid
SMILESCc1c(C(N)C(=O)O)c2cccc(C(F)(F)F)c2n1C
InChIInChI=1S/C13H13F3N2O2/c1-6-9(10(17)12(19)20)7-4-3-5-8(13(14,15)16)11(7)18(6)2/h3-5,10H,17H2,1-2H3,(H,19,20)
InChIKeyHYNHMNYJIOEITO-UHFFFAOYSA-N
XLogP2.59
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid
CID 115071811
(2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 66512908
1-[1,3-dimethyl-7-(trifluoromethyl)indol-2-yl]ethanone
CID 83919945
2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid
CID 117196564
1-methyl-2,4-dioxo-8-(trifluoromethyl)quinazoline-3-carboxylic acid
CID 117263380
2-amino-2-(1,2,4-trimethylindol-3-yl)acetic acid
CID 115072838
5-[1,2-dimethyl-7-(trifluoromethyl)indol-3-yl]-1,2-oxazol-4-amine
CID 115108721
2-amino-2-[7-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 115073468
3-(2-aminopropyl)-1-methyl-8-(trifluoromethyl)quinazoline-2,4-dione
CID 117263305
3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid
CID 84706093
2-[1,3-dimethyl-7-(trifluoromethyl)indol-2-yl]ethanamine
CID 83919995
2-amino-2-[1-ethyl-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid
CID 115073063

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[1,2-dimethyl-7-(trifluoromethyl)indol-3-yl]acetic acid?
The IUPAC name of 2-amino-2-[1,2-dimethyl-7-(trifluoromethyl)indol-3-yl]acetic acid (CID 115073090) is 2-amino-2-[1,2-dimethyl-7-(trifluoromethyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[1,2-dimethyl-7-(trifluoromethyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-amino-2-[1,2-dimethyl-7-(trifluoromethyl)indol-3-yl]acetic acid is Cc1c(C(N)C(=O)O)c2cccc(C(F)(F)F)c2n1C.
What is the InChIKey of 2-amino-2-[1,2-dimethyl-7-(trifluoromethyl)indol-3-yl]acetic acid?
The InChIKey is HYNHMNYJIOEITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-6-9(10(17)12(19)20)7-4-3-5-8(13(14,15)16)11(7)18(6)2/h3-5,10H,17H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-2-[1,2-dimethyl-7-(trifluoromethyl)indol-3-yl]acetic acid?
2-amino-2-[1,2-dimethyl-7-(trifluoromethyl)indol-3-yl]acetic acid has a molecular weight of 286.25 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[1,2-dimethyl-7-(trifluoromethyl)indol-3-yl]acetic acid is sourced from PubChem (CID 115073090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).