methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate

C13H13F3N2O2 — CID 166609475

IUPACmethyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
SMILESCOC(=O)C(N)Cc1c[nH]c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C13H13F3N2O2/c1-20-12(19)10(17)4-7-6-18-11-5-8(13(14,15)16)2-3-9(7)11/h2-3,5-6,10,18H,4,17H2,1H3
InChIKeyBCSJJQVWTFUQDL-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.23
Rot. Bonds3

About methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate

methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate (PubChem CID 166609475) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
PubChem CID166609475
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Namemethyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
SMILESCOC(=O)C(N)Cc1c[nH]c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C13H13F3N2O2/c1-20-12(19)10(17)4-7-6-18-11-5-8(13(14,15)16)2-3-9(7)11/h2-3,5-6,10,18H,4,17H2,1H3
InChIKeyBCSJJQVWTFUQDL-UHFFFAOYSA-N
XLogP2.23
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate 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

methyl 3-(2-amino-3-methoxy-3-oxopropyl)-1H-indole-6-carboxylate
CID 20768833
methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate
CID 166609513
methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
CID 22669210
methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 14288547
methyl (2S)-2-amino-3-(6-phenylmethoxy-1H-indol-3-yl)propanoate
CID 94003873
methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate
CID 171238261
methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate
CID 11818094
methyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 82667620
methyl 2-amino-3-[5-(2-methoxyethoxy)-1H-indol-3-yl]propanoate
CID 123770984
2-amino-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 115073427
(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 20841984
methyl 2-[(2-amino-3-methoxypropanoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoate
CID 120991876

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate?
The IUPAC name of methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate (CID 166609475) is methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate?
The canonical SMILES for methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate is COC(=O)C(N)Cc1c[nH]c2cc(C(F)(F)F)ccc12.
What is the InChIKey of methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate?
The InChIKey is BCSJJQVWTFUQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-20-12(19)10(17)4-7-6-18-11-5-8(13(14,15)16)2-3-9(7)11/h2-3,5-6,10,18H,4,17H2,1H3.
What are the key properties of methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate?
methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate has a molecular weight of 286.25 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate is sourced from PubChem (CID 166609475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).