ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methyl-1H-indol-2-yl)methyl]propanoate

C15H16F3NO3 — CID 146165022

IUPACethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methyl-1H-indol-2-yl)methyl]propanoate
SMILESCCOC(=O)[C@](O)(Cc1[nH]c2ccccc2c1C)C(F)(F)F
InChIInChI=1S/C15H16F3NO3/c1-3-22-13(20)14(21,15(16,17)18)8-12-9(2)10-6-4-5-7-11(10)19-12/h4-7,19,21H,3,8H2,1-2H3/t14-/m1/s1
InChIKeyILDCGKUQLCTODG-CQSZACIVSA-N
MW315.29 g/mol
LogP2.88
Rot. Bonds4

About ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methyl-1H-indol-2-yl)methyl]propanoate

ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methyl-1H-indol-2-yl)methyl]propanoate (PubChem CID 146165022) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methyl-1H-indol-2-yl)methyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methyl-1H-indol-2-yl)methyl]propanoate
PubChem CID146165022
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Nameethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methyl-1H-indol-2-yl)methyl]propanoate
SMILESCCOC(=O)[C@](O)(Cc1[nH]c2ccccc2c1C)C(F)(F)F
InChIInChI=1S/C15H16F3NO3/c1-3-22-13(20)14(21,15(16,17)18)8-12-9(2)10-6-4-5-7-11(10)19-12/h4-7,19,21H,3,8H2,1-2H3/t14-/m1/s1
InChIKeyILDCGKUQLCTODG-CQSZACIVSA-N
XLogP2.88
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methyl-1H-indol-2-yl)methyl]propanoate?
The IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methyl-1H-indol-2-yl)methyl]propanoate (CID 146165022) is ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methyl-1H-indol-2-yl)methyl]propanoate.
What is the SMILES notation for ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methyl-1H-indol-2-yl)methyl]propanoate?
The canonical SMILES for ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methyl-1H-indol-2-yl)methyl]propanoate is CCOC(=O)[C@](O)(Cc1[nH]c2ccccc2c1C)C(F)(F)F.
What is the InChIKey of ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methyl-1H-indol-2-yl)methyl]propanoate?
The InChIKey is ILDCGKUQLCTODG-CQSZACIVSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-3-22-13(20)14(21,15(16,17)18)8-12-9(2)10-6-4-5-7-11(10)19-12/h4-7,19,21H,3,8H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methyl-1H-indol-2-yl)methyl]propanoate?
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methyl-1H-indol-2-yl)methyl]propanoate has a molecular weight of 315.29 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methyl-1H-indol-2-yl)methyl]propanoate is sourced from PubChem (CID 146165022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).