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

C20H18F3NO3 — CID 68710102

IUPACethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)propanoate
SMILESCCOC(=O)C(O)(c1c(-c2ccccc2)n(C)c2ccccc12)C(F)(F)F
InChIInChI=1S/C20H18F3NO3/c1-3-27-18(25)19(26,20(21,22)23)16-14-11-7-8-12-15(14)24(2)17(16)13-9-5-4-6-10-13/h4-12,26H,3H2,1-2H3
InChIKeyVUBBTTZBPGIHDI-UHFFFAOYSA-N
MW377.36 g/mol
LogP4.16
Rot. Bonds4

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

ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)propanoate (PubChem CID 68710102) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)propanoate
PubChem CID68710102
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Nameethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)propanoate
SMILESCCOC(=O)C(O)(c1c(-c2ccccc2)n(C)c2ccccc12)C(F)(F)F
InChIInChI=1S/C20H18F3NO3/c1-3-27-18(25)19(26,20(21,22)23)16-14-11-7-8-12-15(14)24(2)17(16)13-9-5-4-6-10-13/h4-12,26H,3H2,1-2H3
InChIKeyVUBBTTZBPGIHDI-UHFFFAOYSA-N
XLogP4.16
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1-methyl-2-phenylindol-3-yl)propanoate
CID 14894600
ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate
CID 12060174
ethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 135003503
diethyl 3,19-dimethyl-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene-11,11-dicarboxylate
CID 15749683
ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate
CID 163671540
1-methyl-2-phenylindole-3-carboxylic acid
CID 8899719
ethyl 5-hydroxy-1-methyl-2-phenylindole-3-carboxylate
CID 1257583
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate
CID 2054816
1-methyl-3-pentyl-2-phenylindole
CID 102287854
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoate
CID 15953694
1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-5-carboxylic acid
CID 160799584
ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 159573872

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)propanoate (CID 68710102) is ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)propanoate is CCOC(=O)C(O)(c1c(-c2ccccc2)n(C)c2ccccc12)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)propanoate?
The InChIKey is VUBBTTZBPGIHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c1-3-27-18(25)19(26,20(21,22)23)16-14-11-7-8-12-15(14)24(2)17(16)13-9-5-4-6-10-13/h4-12,26H,3H2,1-2H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)propanoate?
ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)propanoate has a molecular weight of 377.36 g/mol, XLogP of 4.16, 4 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-methyl-2-phenylindol-3-yl)propanoate is sourced from PubChem (CID 68710102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).