ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate

C13H12F3NO2 — CID 4527747

IUPACethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-2-19-12(18)11(13(14,15)16)9-7-17-10-6-4-3-5-8(9)10/h3-7,11,17H,2H2,1H3
InChIKeyDDAGREBAARLNKZ-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.38
Rot. Bonds3

About ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate

ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate (PubChem CID 4527747) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
PubChem CID4527747
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Nameethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-2-19-12(18)11(13(14,15)16)9-7-17-10-6-4-3-5-8(9)10/h3-7,11,17H,2H2,1H3
InChIKeyDDAGREBAARLNKZ-UHFFFAOYSA-N
XLogP3.38
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
CID 40525406
(2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid
CID 2324682
ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
CID 67232223
ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate
CID 171245503
propyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
CID 15364989
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
ethyl 2-(1H-indol-3-yl)-4-oxobutanoate
CID 75252498
diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 11153804
2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate
CID 11582604
1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate
CID 2036724
ethyl 2-[ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-(1H-indol-3-yl)acetate
CID 19796650
propan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
CID 40521954

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate (CID 4527747) is ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate is CCOC(=O)C(c1c[nH]c2ccccc12)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate?
The InChIKey is DDAGREBAARLNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-2-19-12(18)11(13(14,15)16)9-7-17-10-6-4-3-5-8(9)10/h3-7,11,17H,2H2,1H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate?
ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate has a molecular weight of 271.24 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 4527747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).