ethyl 3,3,3-trifluoro-2-hydroxy-2-[1-(3-methylbutyl)indol-3-yl]propanoate

C18H22F3NO3 — CID 86574421

IUPACethyl 3,3,3-trifluoro-2-hydroxy-2-[1-(3-methylbutyl)indol-3-yl]propanoate
SMILESCCOC(=O)C(O)(c1cn(CCC(C)C)c2ccccc12)C(F)(F)F
InChIInChI=1S/C18H22F3NO3/c1-4-25-16(23)17(24,18(19,20)21)14-11-22(10-9-12(2)3)15-8-6-5-7-13(14)15/h5-8,11-12,24H,4,9-10H2,1-3H3
InChIKeyGSAZLGZMHMCYBH-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.00
Rot. Bonds6

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

ethyl 3,3,3-trifluoro-2-hydroxy-2-[1-(3-methylbutyl)indol-3-yl]propanoate (PubChem CID 86574421) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-hydroxy-2-[1-(3-methylbutyl)indol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-hydroxy-2-[1-(3-methylbutyl)indol-3-yl]propanoate
PubChem CID86574421
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Nameethyl 3,3,3-trifluoro-2-hydroxy-2-[1-(3-methylbutyl)indol-3-yl]propanoate
SMILESCCOC(=O)C(O)(c1cn(CCC(C)C)c2ccccc12)C(F)(F)F
InChIInChI=1S/C18H22F3NO3/c1-4-25-16(23)17(24,18(19,20)21)14-11-22(10-9-12(2)3)15-8-6-5-7-13(14)15/h5-8,11-12,24H,4,9-10H2,1-3H3
InChIKeyGSAZLGZMHMCYBH-UHFFFAOYSA-N
XLogP4.00
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.00
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-(3-methylbutyl)indol-3-yl]propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-[1-(3-methylbutyl)indol-3-yl]propanoate (CID 86574421) is ethyl 3,3,3-trifluoro-2-hydroxy-2-[1-(3-methylbutyl)indol-3-yl]propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-hydroxy-2-[1-(3-methylbutyl)indol-3-yl]propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-hydroxy-2-[1-(3-methylbutyl)indol-3-yl]propanoate is CCOC(=O)C(O)(c1cn(CCC(C)C)c2ccccc12)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-hydroxy-2-[1-(3-methylbutyl)indol-3-yl]propanoate?
The InChIKey is GSAZLGZMHMCYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-4-25-16(23)17(24,18(19,20)21)14-11-22(10-9-12(2)3)15-8-6-5-7-13(14)15/h5-8,11-12,24H,4,9-10H2,1-3H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-hydroxy-2-[1-(3-methylbutyl)indol-3-yl]propanoate?
ethyl 3,3,3-trifluoro-2-hydroxy-2-[1-(3-methylbutyl)indol-3-yl]propanoate has a molecular weight of 357.37 g/mol, XLogP of 4.00, 6 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-(3-methylbutyl)indol-3-yl]propanoate is sourced from PubChem (CID 86574421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).