diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate

C17H18F3NO4 — CID 40525406

IUPACdiethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C17H18F3NO4/c1-3-24-15(22)13(16(23)25-4-2)14(17(18,19)20)11-9-21-12-8-6-5-7-10(11)12/h5-9,13-14,21H,3-4H2,1-2H3/t14-/m0/s1
InChIKeyJISNKGFAWBBFSX-AWEZNQCLSA-N
MW357.33 g/mol
LogP3.56
Rot. Bonds6

About diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate

diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate (PubChem CID 40525406) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
PubChem CID40525406
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Namediethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C17H18F3NO4/c1-3-24-15(22)13(16(23)25-4-2)14(17(18,19)20)11-9-21-12-8-6-5-7-10(11)12/h5-9,13-14,21H,3-4H2,1-2H3/t14-/m0/s1
InChIKeyJISNKGFAWBBFSX-AWEZNQCLSA-N
XLogP3.56
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 4527747
ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
CID 67232223
ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate
CID 171245503
propyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
CID 15364989
diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 11153804
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate
CID 11582604
1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate
CID 2036724
diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102108904
diethyl 2-[(S)-1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102476923
ethyl 2-(1H-indol-3-yl)-4-oxobutanoate
CID 75252498
diethyl 2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 101463414

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate (CID 40525406) is diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](c1c[nH]c2ccccc12)C(F)(F)F.
What is the InChIKey of diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate?
The InChIKey is JISNKGFAWBBFSX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18F3NO4/c1-3-24-15(22)13(16(23)25-4-2)14(17(18,19)20)11-9-21-12-8-6-5-7-10(11)12/h5-9,13-14,21H,3-4H2,1-2H3/t14-/m0/s1.
What are the key properties of diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate?
diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate has a molecular weight of 357.33 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate is sourced from PubChem (CID 40525406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).