[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H22N2O4S — CID 7892223

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCSc1cccc(N2C[C@@H](C(=O)OCC(=O)N3CCc4ccccc43)CC2=O)c1
InChIInChI=1S/C22H22N2O4S/c1-29-18-7-4-6-17(12-18)24-13-16(11-20(24)25)22(27)28-14-21(26)23-10-9-15-5-2-3-8-19(15)23/h2-8,12,16H,9-11,13-14H2,1H3/t16-/m0/s1
InChIKeyULBQVWBNUTWRNH-INIZCTEOSA-N
MW410.50 g/mol
LogP2.89
Rot. Bonds5

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7892223) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7892223
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCSc1cccc(N2C[C@@H](C(=O)OCC(=O)N3CCc4ccccc43)CC2=O)c1
InChIInChI=1S/C22H22N2O4S/c1-29-18-7-4-6-17(12-18)24-13-16(11-20(24)25)22(27)28-14-21(26)23-10-9-15-5-2-3-8-19(15)23/h2-8,12,16H,9-11,13-14H2,1H3/t16-/m0/s1
InChIKeyULBQVWBNUTWRNH-INIZCTEOSA-N
XLogP2.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892220
(4R)-4-(2,3-dihydroindole-1-carbonyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 26290450
phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892342
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634542
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892308
[2-(2,6-dimethylanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892189
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55546710
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928955
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892247
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892211
(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2433248
(3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7891959

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7892223) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is CSc1cccc(N2C[C@@H](C(=O)OCC(=O)N3CCc4ccccc43)CC2=O)c1.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ULBQVWBNUTWRNH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-29-18-7-4-6-17(12-18)24-13-16(11-20(24)25)22(27)28-14-21(26)23-10-9-15-5-2-3-8-19(15)23/h2-8,12,16H,9-11,13-14H2,1H3/t16-/m0/s1.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 2.89, 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] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7892223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).