methyl 1-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxylate

C14H14N2O6S — CID 22456736

IUPACmethyl 1-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIInChI=1S/C14H14N2O6S/c1-22-14(19)11-3-2-6-16(11)23(20,21)8-4-5-10-9(7-8)12(17)13(18)15-10/h4-5,7,11H,2-3,6H2,1H3,(H,15,17,18)
InChIKeyYVTSUCCABJRHGQ-UHFFFAOYSA-N
MW338.34 g/mol
LogP0.15
Rot. Bonds3

About methyl 1-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxylate

methyl 1-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxylate (PubChem CID 22456736) has the molecular formula C14H14N2O6S and a molecular weight of 338.34 g/mol. Its IUPAC name is methyl 1-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
PubChem CID22456736
Molecular FormulaC14H14N2O6S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC Namemethyl 1-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIInChI=1S/C14H14N2O6S/c1-22-14(19)11-3-2-6-16(11)23(20,21)8-4-5-10-9(7-8)12(17)13(18)15-10/h4-5,7,11H,2-3,6H2,1H3,(H,15,17,18)
InChIKeyYVTSUCCABJRHGQ-UHFFFAOYSA-N
XLogP0.15
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-dioxo-2,3-dihydro-1H-indole-5-sulfonamide
CID 12142411
Isatin Sulfonamide 26
CID 9800285
Mmpsi
CID 9840223
1H-Indole-2,3-dione, 5-(1-azetidinylsulfonyl)-
CID 9903426
N-(2-methoxyethyl)-N-methyl-2,3-dioxo-2,3-dihydro-1H-indole-5-sulfonamide
CID 10851609
(S)-1-(4-iodobenzyl)-5-[1-(2-methoxymethylpyrrolidinyl)sulfonyl]isatin
CID 11444079
5-(Pyrrolidin-1-ylsulfonyl)indoline-2,3-dione
CID 4117381
5-(piperidin-1-ylsulfonyl)-1H-indole-2,3-dione
CID 4117383
1H-Indole-2,3-dione, 5-((4-methyl-1-piperidinyl)sulfonyl)-
CID 4117477
1-Methyl-5-morpholin-4-ylsulfonylindole-2,3-dione
CID 4614896
5-(Azepan-1-ylsulfonyl)-1H-indole-2,3-dione
CID 9839586
(S)-1-(2,3-Dioxo-2,3-dihydro-1H-indole-5-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 9840785

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxylate (CID 22456736) is methyl 1-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2.
What is the InChIKey of methyl 1-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
The InChIKey is YVTSUCCABJRHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S/c1-22-14(19)11-3-2-6-16(11)23(20,21)8-4-5-10-9(7-8)12(17)13(18)15-10/h4-5,7,11H,2-3,6H2,1H3,(H,15,17,18).
What are the key properties of methyl 1-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
methyl 1-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxylate has a molecular weight of 338.34 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,3-dioxo-1H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 22456736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).