ethyl 1-(dimethylsulfamoyl)-5-(dimethylsulfamoylamino)-2-phenylindole-3-carboxylate

C21H26N4O6S2 — CID 4856186

IUPACethyl 1-(dimethylsulfamoyl)-5-(dimethylsulfamoylamino)-2-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)n(S(=O)(=O)N(C)C)c2ccc(NS(=O)(=O)N(C)C)cc12
InChIInChI=1S/C21H26N4O6S2/c1-6-31-21(26)19-17-14-16(22-32(27,28)23(2)3)12-13-18(17)25(33(29,30)24(4)5)20(19)15-10-8-7-9-11-15/h7-14,22H,6H2,1-5H3
InChIKeyQEFAJVAVFJLTQN-UHFFFAOYSA-N
MW494.60 g/mol
LogP2.36
Rot. Bonds8

About ethyl 1-(dimethylsulfamoyl)-5-(dimethylsulfamoylamino)-2-phenylindole-3-carboxylate

ethyl 1-(dimethylsulfamoyl)-5-(dimethylsulfamoylamino)-2-phenylindole-3-carboxylate (PubChem CID 4856186) has the molecular formula C21H26N4O6S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is ethyl 1-(dimethylsulfamoyl)-5-(dimethylsulfamoylamino)-2-phenylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(dimethylsulfamoyl)-5-(dimethylsulfamoylamino)-2-phenylindole-3-carboxylate
PubChem CID4856186
Molecular FormulaC21H26N4O6S2
Molecular Weight494.60 g/mol
Exact Mass494.13
IUPAC Nameethyl 1-(dimethylsulfamoyl)-5-(dimethylsulfamoylamino)-2-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)n(S(=O)(=O)N(C)C)c2ccc(NS(=O)(=O)N(C)C)cc12
InChIInChI=1S/C21H26N4O6S2/c1-6-31-21(26)19-17-14-16(22-32(27,28)23(2)3)12-13-18(17)25(33(29,30)24(4)5)20(19)15-10-8-7-9-11-15/h7-14,22H,6H2,1-5H3
InChIKeyQEFAJVAVFJLTQN-UHFFFAOYSA-N
XLogP2.36
TPSA118.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(dimethylsulfamoyl)-5-(dimethylsulfamoylamino)-2-phenylindole-3-carboxylate?
The IUPAC name of ethyl 1-(dimethylsulfamoyl)-5-(dimethylsulfamoylamino)-2-phenylindole-3-carboxylate (CID 4856186) is ethyl 1-(dimethylsulfamoyl)-5-(dimethylsulfamoylamino)-2-phenylindole-3-carboxylate.
What is the SMILES notation for ethyl 1-(dimethylsulfamoyl)-5-(dimethylsulfamoylamino)-2-phenylindole-3-carboxylate?
The canonical SMILES for ethyl 1-(dimethylsulfamoyl)-5-(dimethylsulfamoylamino)-2-phenylindole-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)n(S(=O)(=O)N(C)C)c2ccc(NS(=O)(=O)N(C)C)cc12.
What is the InChIKey of ethyl 1-(dimethylsulfamoyl)-5-(dimethylsulfamoylamino)-2-phenylindole-3-carboxylate?
The InChIKey is QEFAJVAVFJLTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6S2/c1-6-31-21(26)19-17-14-16(22-32(27,28)23(2)3)12-13-18(17)25(33(29,30)24(4)5)20(19)15-10-8-7-9-11-15/h7-14,22H,6H2,1-5H3.
What are the key properties of ethyl 1-(dimethylsulfamoyl)-5-(dimethylsulfamoylamino)-2-phenylindole-3-carboxylate?
ethyl 1-(dimethylsulfamoyl)-5-(dimethylsulfamoylamino)-2-phenylindole-3-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(dimethylsulfamoyl)-5-(dimethylsulfamoylamino)-2-phenylindole-3-carboxylate is sourced from PubChem (CID 4856186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).