2-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione

C21H20N2O3S — CID 2678445

IUPAC2-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCSCC[C@@H](C(=O)N1CCc2ccccc21)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20N2O3S/c1-27-13-11-18(21(26)22-12-10-14-6-2-5-9-17(14)22)23-19(24)15-7-3-4-8-16(15)20(23)25/h2-9,18H,10-13H2,1H3/t18-/m0/s1
InChIKeyHATNVFICYUTWCZ-SFHVURJKSA-N
MW380.47 g/mol
LogP2.99
Rot. Bonds5

About 2-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione

2-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione (PubChem CID 2678445) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
PubChem CID2678445
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name2-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCSCC[C@@H](C(=O)N1CCc2ccccc21)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20N2O3S/c1-27-13-11-18(21(26)22-12-10-14-6-2-5-9-17(14)22)23-19(24)15-7-3-4-8-16(15)20(23)25/h2-9,18H,10-13H2,1H3/t18-/m0/s1
InChIKeyHATNVFICYUTWCZ-SFHVURJKSA-N
XLogP2.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate
CID 42938054
2-[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 2394867
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
CID 14297354
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926596
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748057
2-[(2R)-1-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 40944828
methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate
CID 25483428
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 51469331
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 51469332
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
2-[4-methylsulfanyl-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
CID 108729492
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666838

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione (CID 2678445) is 2-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione is CSCC[C@@H](C(=O)N1CCc2ccccc21)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The InChIKey is HATNVFICYUTWCZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-27-13-11-18(21(26)22-12-10-14-6-2-5-9-17(14)22)23-19(24)15-7-3-4-8-16(15)20(23)25/h2-9,18H,10-13H2,1H3/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione?
2-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione has a molecular weight of 380.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 2678445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).