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

C19H24N2O6S — CID 3100934

IUPACdiethyl 2-[[5-(dimethylsulfamoyl)-1-methylindol-3-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cn(C)c2ccc(S(=O)(=O)N(C)C)cc12)C(=O)OCC
InChIInChI=1S/C19H24N2O6S/c1-6-26-18(22)16(19(23)27-7-2)10-13-12-21(5)17-9-8-14(11-15(13)17)28(24,25)20(3)4/h8-12H,6-7H2,1-5H3
InChIKeyMEJIQRIJOASQOO-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.94
Rot. Bonds7

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

diethyl 2-[[5-(dimethylsulfamoyl)-1-methylindol-3-yl]methylidene]propanedioate (PubChem CID 3100934) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is diethyl 2-[[5-(dimethylsulfamoyl)-1-methylindol-3-yl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[5-(dimethylsulfamoyl)-1-methylindol-3-yl]methylidene]propanedioate
PubChem CID3100934
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Namediethyl 2-[[5-(dimethylsulfamoyl)-1-methylindol-3-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cn(C)c2ccc(S(=O)(=O)N(C)C)cc12)C(=O)OCC
InChIInChI=1S/C19H24N2O6S/c1-6-26-18(22)16(19(23)27-7-2)10-13-12-21(5)17-9-8-14(11-15(13)17)28(24,25)20(3)4/h8-12H,6-7H2,1-5H3
InChIKeyMEJIQRIJOASQOO-UHFFFAOYSA-N
XLogP1.94
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-1-methylindol-3-yl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[5-(dimethylsulfamoyl)-1-methylindol-3-yl]methylidene]propanedioate (CID 3100934) is diethyl 2-[[5-(dimethylsulfamoyl)-1-methylindol-3-yl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[5-(dimethylsulfamoyl)-1-methylindol-3-yl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[5-(dimethylsulfamoyl)-1-methylindol-3-yl]methylidene]propanedioate is CCOC(=O)C(=Cc1cn(C)c2ccc(S(=O)(=O)N(C)C)cc12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[5-(dimethylsulfamoyl)-1-methylindol-3-yl]methylidene]propanedioate?
The InChIKey is MEJIQRIJOASQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-6-26-18(22)16(19(23)27-7-2)10-13-12-21(5)17-9-8-14(11-15(13)17)28(24,25)20(3)4/h8-12H,6-7H2,1-5H3.
What are the key properties of diethyl 2-[[5-(dimethylsulfamoyl)-1-methylindol-3-yl]methylidene]propanedioate?
diethyl 2-[[5-(dimethylsulfamoyl)-1-methylindol-3-yl]methylidene]propanedioate has a molecular weight of 408.48 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[5-(dimethylsulfamoyl)-1-methylindol-3-yl]methylidene]propanedioate is sourced from PubChem (CID 3100934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).