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

C13H12F3NO3 — CID 3244168

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate
SMILESCOC(=O)C(O)(c1cn(C)c2ccccc12)C(F)(F)F
InChIInChI=1S/C13H12F3NO3/c1-17-7-9(8-5-3-4-6-10(8)17)12(19,11(18)20-2)13(14,15)16/h3-7,19H,1-2H3
InChIKeyLHAJLOFSQCXZLO-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.10
Rot. Bonds2

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

methyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate (PubChem CID 3244168) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate
PubChem CID3244168
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate
SMILESCOC(=O)C(O)(c1cn(C)c2ccccc12)C(F)(F)F
InChIInChI=1S/C13H12F3NO3/c1-17-7-9(8-5-3-4-6-10(8)17)12(19,11(18)20-2)13(14,15)16/h3-7,19H,1-2H3
InChIKeyLHAJLOFSQCXZLO-UHFFFAOYSA-N
XLogP2.10
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate (CID 3244168) is methyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate is COC(=O)C(O)(c1cn(C)c2ccccc12)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate?
The InChIKey is LHAJLOFSQCXZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-17-7-9(8-5-3-4-6-10(8)17)12(19,11(18)20-2)13(14,15)16/h3-7,19H,1-2H3.
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate has a molecular weight of 287.24 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate is sourced from PubChem (CID 3244168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).