2-(1,2-dimethylindol-3-yl)-2-ethoxy-3,3,3-trifluoropropanoic acid;ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate

C30H32F6N2O6 — CID 159407976

IUPAC2-(1,2-dimethylindol-3-yl)-2-ethoxy-3,3,3-trifluoropropanoic acid;ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1c(C)n(C)c2ccccc12)C(F)(F)F.CCOC(C(=O)O)(c1c(C)n(C)c2ccccc12)C(F)(F)F
InChIInChI=1S/2C15H16F3NO3/c1-4-22-13(20)14(21,15(16,17)18)12-9(2)19(3)11-8-6-5-7-10(11)12;1-4-22-14(13(20)21,15(16,17)18)12-9(2)19(3)11-8-6-5-7-10(11)12/h5-8,21H,4H2,1-3H3;5-8H,4H2,1-3H3,(H,20,21)
InChIKeyLOFAEZYPYHEOLH-UHFFFAOYSA-N
MW630.58 g/mol
LogP6.17
Rot. Bonds7

About 2-(1,2-dimethylindol-3-yl)-2-ethoxy-3,3,3-trifluoropropanoic acid;ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate

2-(1,2-dimethylindol-3-yl)-2-ethoxy-3,3,3-trifluoropropanoic acid;ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 159407976) has the molecular formula C30H32F6N2O6 and a molecular weight of 630.58 g/mol. Its IUPAC name is 2-(1,2-dimethylindol-3-yl)-2-ethoxy-3,3,3-trifluoropropanoic acid;ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Name2-(1,2-dimethylindol-3-yl)-2-ethoxy-3,3,3-trifluoropropanoic acid;ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID159407976
Molecular FormulaC30H32F6N2O6
Molecular Weight630.58 g/mol
Exact Mass630.22
IUPAC Name2-(1,2-dimethylindol-3-yl)-2-ethoxy-3,3,3-trifluoropropanoic acid;ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1c(C)n(C)c2ccccc12)C(F)(F)F.CCOC(C(=O)O)(c1c(C)n(C)c2ccccc12)C(F)(F)F
InChIInChI=1S/2C15H16F3NO3/c1-4-22-13(20)14(21,15(16,17)18)12-9(2)19(3)11-8-6-5-7-10(11)12;1-4-22-14(13(20)21,15(16,17)18)12-9(2)19(3)11-8-6-5-7-10(11)12/h5-8,21H,4H2,1-3H3;5-8H,4H2,1-3H3,(H,20,21)
InChIKeyLOFAEZYPYHEOLH-UHFFFAOYSA-N
XLogP6.17
TPSA102.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.58
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(1,2-dimethylindol-3-yl)-2-ethoxy-3,3,3-trifluoropropanoic acid;ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate with MolForge

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Related Compounds

Ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate
CID 3243569
Ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 23237331
methyl 3,3,3-trifluoro-2-hydroxy-2-(1-methyl-1H-indol-3-yl)propanoate
CID 3244168
3,3,3-Trifluoro-2-hydroxy-2-[1-(methoxymethyl)indol-3-yl]propanoic acid
CID 44444619
2-[1-[4-[Benzyl(methyl)amino]phenyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxy-propanoic acid
CID 49775946
2-Tert-butoxy-2-(1-methyl-3-phenyl-indol-2-yl)acetic acid
CID 66562490
Tert-butyl 3-(2,2,2-trifluoro-1-hydroxy-1-methoxycarbonyl-ethyl)indole-1-carboxylate
CID 86574420
Ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-isopentylindol-3-yl)propanoate
CID 86574421
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate
CID 11587514
ethyl (2R)-2-(1-butylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 101784272
ethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 135003503
bis(ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(3-phenyl-1H-indol-2-yl)propanoate);hydrate
CID 168304160

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethylindol-3-yl)-2-ethoxy-3,3,3-trifluoropropanoic acid;ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of 2-(1,2-dimethylindol-3-yl)-2-ethoxy-3,3,3-trifluoropropanoic acid;ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 159407976) is 2-(1,2-dimethylindol-3-yl)-2-ethoxy-3,3,3-trifluoropropanoic acid;ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for 2-(1,2-dimethylindol-3-yl)-2-ethoxy-3,3,3-trifluoropropanoic acid;ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for 2-(1,2-dimethylindol-3-yl)-2-ethoxy-3,3,3-trifluoropropanoic acid;ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(c1c(C)n(C)c2ccccc12)C(F)(F)F.CCOC(C(=O)O)(c1c(C)n(C)c2ccccc12)C(F)(F)F.
What is the InChIKey of 2-(1,2-dimethylindol-3-yl)-2-ethoxy-3,3,3-trifluoropropanoic acid;ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is LOFAEZYPYHEOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H16F3NO3/c1-4-22-13(20)14(21,15(16,17)18)12-9(2)19(3)11-8-6-5-7-10(11)12;1-4-22-14(13(20)21,15(16,17)18)12-9(2)19(3)11-8-6-5-7-10(11)12/h5-8,21H,4H2,1-3H3;5-8H,4H2,1-3H3,(H,20,21).
What are the key properties of 2-(1,2-dimethylindol-3-yl)-2-ethoxy-3,3,3-trifluoropropanoic acid;ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
2-(1,2-dimethylindol-3-yl)-2-ethoxy-3,3,3-trifluoropropanoic acid;ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 630.58 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethylindol-3-yl)-2-ethoxy-3,3,3-trifluoropropanoic acid;ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 159407976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).