methyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate

C23H22N2O5S — CID 42938054

IUPACmethyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2C(=O)C(CCSC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H22N2O5S/c1-30-23(29)15-7-8-18-14(13-15)9-11-24(18)22(28)19(10-12-31-2)25-20(26)16-5-3-4-6-17(16)21(25)27/h3-8,13,19H,9-12H2,1-2H3
InChIKeyXCMPUSZJOUILBW-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.78
Rot. Bonds6

About methyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate

methyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate (PubChem CID 42938054) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is methyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate
PubChem CID42938054
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Namemethyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2C(=O)C(CCSC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H22N2O5S/c1-30-23(29)15-7-8-18-14(13-15)9-11-24(18)22(28)19(10-12-31-2)25-20(26)16-5-3-4-6-17(16)21(25)27/h3-8,13,19H,9-12H2,1-2H3
InChIKeyXCMPUSZJOUILBW-UHFFFAOYSA-N
XLogP2.78
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate with MolForge

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Related Compounds

2-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 2678445
methyl 1-(2-methylpropanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917334
methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate
CID 25483428
methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate
CID 10660450
methyl 1-(2-phenoxy-2-phenylacetyl)-2,3-dihydroindole-5-carboxylate
CID 55758876
(2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one
CID 119310085
methyl 1-[3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]-2,3-dihydroindole-5-carboxylate
CID 42896690
methyl 1-[2-(3-methylphenoxy)propanoyl]-2,3-dihydroindole-5-carboxylate
CID 134033414
methyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 10711970
methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917336
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
1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 26765345

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate?
The IUPAC name of methyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate (CID 42938054) is methyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for methyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for methyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate is COC(=O)c1ccc2c(c1)CCN2C(=O)C(CCSC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate?
The InChIKey is XCMPUSZJOUILBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-30-23(29)15-7-8-18-14(13-15)9-11-24(18)22(28)19(10-12-31-2)25-20(26)16-5-3-4-6-17(16)21(25)27/h3-8,13,19H,9-12H2,1-2H3.
What are the key properties of methyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate?
methyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 42938054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).