diethyl 2-[[5-(dimethylsulfamoyl)-1H-indol-3-yl]methylidene]propanedioate

C18H22N2O6S — CID 3127906

IUPACdiethyl 2-[[5-(dimethylsulfamoyl)-1H-indol-3-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1c[nH]c2ccc(S(=O)(=O)N(C)C)cc12)C(=O)OCC
InChIInChI=1S/C18H22N2O6S/c1-5-25-17(21)15(18(22)26-6-2)9-12-11-19-16-8-7-13(10-14(12)16)27(23,24)20(3)4/h7-11,19H,5-6H2,1-4H3
InChIKeyLXEGLNQYFVTKMV-UHFFFAOYSA-N
MW394.45 g/mol
LogP1.93
Rot. Bonds7

About diethyl 2-[[5-(dimethylsulfamoyl)-1H-indol-3-yl]methylidene]propanedioate

diethyl 2-[[5-(dimethylsulfamoyl)-1H-indol-3-yl]methylidene]propanedioate (PubChem CID 3127906) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is diethyl 2-[[5-(dimethylsulfamoyl)-1H-indol-3-yl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[5-(dimethylsulfamoyl)-1H-indol-3-yl]methylidene]propanedioate
PubChem CID3127906
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Namediethyl 2-[[5-(dimethylsulfamoyl)-1H-indol-3-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1c[nH]c2ccc(S(=O)(=O)N(C)C)cc12)C(=O)OCC
InChIInChI=1S/C18H22N2O6S/c1-5-25-17(21)15(18(22)26-6-2)9-12-11-19-16-8-7-13(10-14(12)16)27(23,24)20(3)4/h7-11,19H,5-6H2,1-4H3
InChIKeyLXEGLNQYFVTKMV-UHFFFAOYSA-N
XLogP1.93
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[5-(dimethylsulfamoyl)-1H-indol-3-yl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[5-(dimethylsulfamoyl)-1H-indol-3-yl]methylidene]propanedioate (CID 3127906) is diethyl 2-[[5-(dimethylsulfamoyl)-1H-indol-3-yl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[5-(dimethylsulfamoyl)-1H-indol-3-yl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[5-(dimethylsulfamoyl)-1H-indol-3-yl]methylidene]propanedioate is CCOC(=O)C(=Cc1c[nH]c2ccc(S(=O)(=O)N(C)C)cc12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[5-(dimethylsulfamoyl)-1H-indol-3-yl]methylidene]propanedioate?
The InChIKey is LXEGLNQYFVTKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-5-25-17(21)15(18(22)26-6-2)9-12-11-19-16-8-7-13(10-14(12)16)27(23,24)20(3)4/h7-11,19H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[[5-(dimethylsulfamoyl)-1H-indol-3-yl]methylidene]propanedioate?
diethyl 2-[[5-(dimethylsulfamoyl)-1H-indol-3-yl]methylidene]propanedioate has a molecular weight of 394.45 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[5-(dimethylsulfamoyl)-1H-indol-3-yl]methylidene]propanedioate is sourced from PubChem (CID 3127906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).