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

C12H10F3NO3 — CID 611765

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(O)(c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-19-10(17)11(18,12(13,14)15)8-6-16-9-5-3-2-4-7(8)9/h2-6,16,18H,1H3
InChIKeyBJTUXJYJRFFZEC-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.09
Rot. Bonds2

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

methyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate (PubChem CID 611765) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate
PubChem CID611765
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(O)(c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-19-10(17)11(18,12(13,14)15)8-6-16-9-5-3-2-4-7(8)9/h2-6,16,18H,1H3
InChIKeyBJTUXJYJRFFZEC-UHFFFAOYSA-N
XLogP2.09
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Indole-3-Acetic Acid
CID 802
5-Hydroxyindoleacetic Acid
CID 1826
Indole-3-Carboxylic Acid
CID 69867
Indole-3-pyruvic acid
CID 803
Indole-3-lactic acid
CID 92904
Methyl indole-3-acetate
CID 74706
Ethyl 1H-indole-3-acetate
CID 13067
Indole-3-acetate
CID 801
3-(Indol-3-YL) lactate
CID 676157
1H-Indole-5-Carboxylic Acid
CID 74280
5-Fluoroindole-3-acetic acid
CID 96750
Ethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate
CID 3726295

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate (CID 611765) is methyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate is COC(=O)C(O)(c1c[nH]c2ccccc12)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate?
The InChIKey is BJTUXJYJRFFZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-19-10(17)11(18,12(13,14)15)8-6-16-9-5-3-2-4-7(8)9/h2-6,16,18H,1H3.
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate has a molecular weight of 273.21 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 611765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).