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

C13H12F3NO3 — CID 4126068

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate
SMILESCOC(=O)C(O)(c1c(C)[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C13H12F3NO3/c1-7-10(8-5-3-4-6-9(8)17-7)12(19,11(18)20-2)13(14,15)16/h3-6,17,19H,1-2H3
InChIKeyQIOGKHBTRZZGKB-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.40
Rot. Bonds2

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

methyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate (PubChem CID 4126068) 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-(2-methyl-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate
PubChem CID4126068
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate
SMILESCOC(=O)C(O)(c1c(C)[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C13H12F3NO3/c1-7-10(8-5-3-4-6-9(8)17-7)12(19,11(18)20-2)13(14,15)16/h3-6,17,19H,1-2H3
InChIKeyQIOGKHBTRZZGKB-UHFFFAOYSA-N
XLogP2.40
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-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

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate (CID 4126068) is methyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate is COC(=O)C(O)(c1c(C)[nH]c2ccccc12)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate?
The InChIKey is QIOGKHBTRZZGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-7-10(8-5-3-4-6-9(8)17-7)12(19,11(18)20-2)13(14,15)16/h3-6,17,19H,1-2H3.
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate has a molecular weight of 287.24 g/mol, XLogP of 2.40, 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-(2-methyl-1H-indol-3-yl)propanoate is sourced from PubChem (CID 4126068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).