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

C14H14F3NO3 — CID 3243569

IUPACethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate
SMILESCCOC(=O)C(O)(c1cn(C)c2ccccc12)C(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-3-21-12(19)13(20,14(15,16)17)10-8-18(2)11-7-5-4-6-9(10)11/h4-8,20H,3H2,1-2H3
InChIKeyDEJAANIXKYEQND-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.49
Rot. Bonds3

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

ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate (PubChem CID 3243569) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate
PubChem CID3243569
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Nameethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate
SMILESCCOC(=O)C(O)(c1cn(C)c2ccccc12)C(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-3-21-12(19)13(20,14(15,16)17)10-8-18(2)11-7-5-4-6-9(10)11/h4-8,20H,3H2,1-2H3
InChIKeyDEJAANIXKYEQND-UHFFFAOYSA-N
XLogP2.49
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate (CID 3243569) is ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate is CCOC(=O)C(O)(c1cn(C)c2ccccc12)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate?
The InChIKey is DEJAANIXKYEQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-3-21-12(19)13(20,14(15,16)17)10-8-18(2)11-7-5-4-6-9(10)11/h4-8,20H,3H2,1-2H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate?
ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate has a molecular weight of 301.26 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate is sourced from PubChem (CID 3243569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).