ethyl 2-(5-amino-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate

C13H13F3N2O3 — CID 134821319

IUPACethyl 2-(5-amino-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1c[nH]c2ccc(N)cc12)C(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c1-2-21-11(19)12(20,13(14,15)16)9-6-18-10-4-3-7(17)5-8(9)10/h3-6,18,20H,2,17H2,1H3
InChIKeyJOGIKBQGNVKAQB-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.06
Rot. Bonds3

About ethyl 2-(5-amino-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate

ethyl 2-(5-amino-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 134821319) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is ethyl 2-(5-amino-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-(5-amino-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID134821319
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Nameethyl 2-(5-amino-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1c[nH]c2ccc(N)cc12)C(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c1-2-21-11(19)12(20,13(14,15)16)9-6-18-10-4-3-7(17)5-8(9)10/h3-6,18,20H,2,17H2,1H3
InChIKeyJOGIKBQGNVKAQB-UHFFFAOYSA-N
XLogP2.06
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-amino-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-(5-amino-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 134821319) is ethyl 2-(5-amino-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-(5-amino-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-(5-amino-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(c1c[nH]c2ccc(N)cc12)C(F)(F)F.
What is the InChIKey of ethyl 2-(5-amino-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is JOGIKBQGNVKAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-2-21-11(19)12(20,13(14,15)16)9-6-18-10-4-3-7(17)5-8(9)10/h3-6,18,20H,2,17H2,1H3.
What are the key properties of ethyl 2-(5-amino-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-(5-amino-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 302.25 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-amino-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 134821319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).