4-O-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate

C20H21F3N2O5 — CID 46680828

IUPAC4-O-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C20H21F3N2O5/c1-12-17(14-4-2-3-5-15(14)24-12)16(26)10-29-18(27)13-6-8-25(9-7-13)19(28)30-11-20(21,22)23/h2-5,13,24H,6-11H2,1H3
InChIKeyMGEVHRLUOMMTCV-UHFFFAOYSA-N
MW426.39 g/mol
LogP3.61
Rot. Bonds5

About 4-O-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate

4-O-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate (PubChem CID 46680828) has the molecular formula C20H21F3N2O5 and a molecular weight of 426.39 g/mol. Its IUPAC name is 4-O-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
PubChem CID46680828
Molecular FormulaC20H21F3N2O5
Molecular Weight426.39 g/mol
Exact Mass426.14
IUPAC Name4-O-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C20H21F3N2O5/c1-12-17(14-4-2-3-5-15(14)24-12)16(26)10-29-18(27)13-6-8-25(9-7-13)19(28)30-11-20(21,22)23/h2-5,13,24H,6-11H2,1H3
InChIKeyMGEVHRLUOMMTCV-UHFFFAOYSA-N
XLogP3.61
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-O-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate with MolForge

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Related Compounds

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2081357
trans-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
CID 2111160
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2443585
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46681359
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2122721
ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809009
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] benzoate
CID 2689613
ethyl 1-(2-methyl-1H-indole-3-carbonyl)piperidine-3-carboxylate
CID 51112478
4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46540565
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791394
4-O-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46681369
ethyl (3R)-1-[2-(2-methyl-1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 94117544

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate (CID 46680828) is 4-O-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 4-O-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The InChIKey is MGEVHRLUOMMTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5/c1-12-17(14-4-2-3-5-15(14)24-12)16(26)10-29-18(27)13-6-8-25(9-7-13)19(28)30-11-20(21,22)23/h2-5,13,24H,6-11H2,1H3.
What are the key properties of 4-O-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
4-O-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate has a molecular weight of 426.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate is sourced from PubChem (CID 46680828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).