[2-(1H-indol-3-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C22H22N2O5S — CID 3902851

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H22N2O5S/c1-15-8-10-16(11-9-15)30(27,28)24-12-4-7-20(24)22(26)29-14-21(25)18-13-23-19-6-3-2-5-17(18)19/h2-3,5-6,8-11,13,20,23H,4,7,12,14H2,1H3
InChIKeyYZWNYUCVIQNKNZ-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.06
Rot. Bonds6

About [2-(1H-indol-3-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

[2-(1H-indol-3-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 3902851) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID3902851
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H22N2O5S/c1-15-8-10-16(11-9-15)30(27,28)24-12-4-7-20(24)22(26)29-14-21(25)18-13-23-19-6-3-2-5-17(18)19/h2-3,5-6,8-11,13,20,23H,4,7,12,14H2,1H3
InChIKeyYZWNYUCVIQNKNZ-UHFFFAOYSA-N
XLogP3.06
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2110663
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 51920775
[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907586
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 51648359
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55305978
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55926315
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55306032
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2105579
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55925574
[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617586

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 3902851) is [2-(1H-indol-3-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is YZWNYUCVIQNKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-15-8-10-16(11-9-15)30(27,28)24-12-4-7-20(24)22(26)29-14-21(25)18-13-23-19-6-3-2-5-17(18)19/h2-3,5-6,8-11,13,20,23H,4,7,12,14H2,1H3.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
[2-(1H-indol-3-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 3902851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).