[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C21H19N3O7S — CID 55385384

IUPAC[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCN1C(=O)c2ccc(NC(=O)COC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)cc2C1=O
InChIInChI=1S/C21H19N3O7S/c1-23-19(26)15-5-4-14(10-16(15)20(23)27)22-18(25)11-31-21(28)13-3-6-17-12(9-13)7-8-24(17)32(2,29)30/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,25)
InChIKeyXQRKRMWCNNIECM-UHFFFAOYSA-N
MW457.46 g/mol
LogP1.03
Rot. Bonds5

About [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 55385384) has the molecular formula C21H19N3O7S and a molecular weight of 457.46 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID55385384
Molecular FormulaC21H19N3O7S
Molecular Weight457.46 g/mol
Exact Mass457.09
IUPAC Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCN1C(=O)c2ccc(NC(=O)COC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)cc2C1=O
InChIInChI=1S/C21H19N3O7S/c1-23-19(26)15-5-4-14(10-16(15)20(23)27)22-18(25)11-31-21(28)13-3-6-17-12(9-13)7-8-24(17)32(2,29)30/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,25)
InChIKeyXQRKRMWCNNIECM-UHFFFAOYSA-N
XLogP1.03
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783508
[2-(4-ethylanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783468
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061322
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 55393518
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
CID 55378858
[2-(cyclopropylamino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783492
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783564
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783602
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783544
[2-(cyclopentylamino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783498
[2-(3-cyanoanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061336

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 55385384) is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is CN1C(=O)c2ccc(NC(=O)COC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)cc2C1=O.
What is the InChIKey of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is XQRKRMWCNNIECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7S/c1-23-19(26)15-5-4-14(10-16(15)20(23)27)22-18(25)11-31-21(28)13-3-6-17-12(9-13)7-8-24(17)32(2,29)30/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,25).
What are the key properties of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 457.46 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55385384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).