[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C22H24N2O5S — CID 51648359

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)OCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C22H24N2O5S/c1-16-8-10-18(11-9-16)30(27,28)24-13-4-7-20(24)22(26)29-15-21(25)23-14-12-17-5-2-3-6-19(17)23/h2-3,5-6,8-11,20H,4,7,12-15H2,1H3/t20-/m1/s1
InChIKeyCEZQULDSRSIJKD-HXUWFJFHSA-N
MW428.51 g/mol
LogP2.28
Rot. Bonds5

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 51648359) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID51648359
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)OCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C22H24N2O5S/c1-16-8-10-18(11-9-16)30(27,28)24-13-4-7-20(24)22(26)29-15-21(25)23-14-12-17-5-2-3-6-19(17)23/h2-3,5-6,8-11,20H,4,7,12-15H2,1H3/t20-/m1/s1
InChIKeyCEZQULDSRSIJKD-HXUWFJFHSA-N
XLogP2.28
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 4608602
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659331
[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907586
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CID 55926856
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CID 55306032
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55925574
[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-(1H-indol-3-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3902851
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2105579
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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 51648359) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)OCC(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is CEZQULDSRSIJKD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-16-8-10-18(11-9-16)30(27,28)24-13-4-7-20(24)22(26)29-15-21(25)23-14-12-17-5-2-3-6-19(17)23/h2-3,5-6,8-11,20H,4,7,12-15H2,1H3/t20-/m1/s1.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 51648359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).