1-(4-amino-2-fluorobut-2-enyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-carboxamide;hydrochloride

C25H32ClFN4O3S — CID 138558951

IUPAC1-(4-amino-2-fluorobut-2-enyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-carboxamide;hydrochloride
SMILESCc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2cc(C(=O)N(C)C)ccc2n1CC(F)=CCN.Cl
InChIInChI=1S/C25H31FN4O3S.ClH/c1-17-22(14-18-6-9-21(10-7-18)34(32,33)29(4)5)23-15-19(25(31)28(2)3)8-11-24(23)30(17)16-20(26)12-13-27;/h6-12,15H,13-14,16,27H2,1-5H3;1H
InChIKeyJSJKHEZKLZMBDT-UHFFFAOYSA-N
MW523.07 g/mol
LogP3.73
Rot. Bonds8

About 1-(4-amino-2-fluorobut-2-enyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-carboxamide;hydrochloride

1-(4-amino-2-fluorobut-2-enyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-carboxamide;hydrochloride (PubChem CID 138558951) has the molecular formula C25H32ClFN4O3S and a molecular weight of 523.07 g/mol. Its IUPAC name is 1-(4-amino-2-fluorobut-2-enyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(4-amino-2-fluorobut-2-enyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-carboxamide;hydrochloride
PubChem CID138558951
Molecular FormulaC25H32ClFN4O3S
Molecular Weight523.07 g/mol
Exact Mass522.19
IUPAC Name1-(4-amino-2-fluorobut-2-enyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-carboxamide;hydrochloride
SMILESCc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2cc(C(=O)N(C)C)ccc2n1CC(F)=CCN.Cl
InChIInChI=1S/C25H31FN4O3S.ClH/c1-17-22(14-18-6-9-21(10-7-18)34(32,33)29(4)5)23-15-19(25(31)28(2)3)8-11-24(23)30(17)16-20(26)12-13-27;/h6-12,15H,13-14,16,27H2,1-5H3;1H
InChIKeyJSJKHEZKLZMBDT-UHFFFAOYSA-N
XLogP3.73
TPSA88.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.07
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-fluorobut-2-enyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-carboxamide;hydrochloride?
The IUPAC name of 1-(4-amino-2-fluorobut-2-enyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-carboxamide;hydrochloride (CID 138558951) is 1-(4-amino-2-fluorobut-2-enyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-carboxamide;hydrochloride.
What is the SMILES notation for 1-(4-amino-2-fluorobut-2-enyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-carboxamide;hydrochloride?
The canonical SMILES for 1-(4-amino-2-fluorobut-2-enyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-carboxamide;hydrochloride is Cc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2cc(C(=O)N(C)C)ccc2n1CC(F)=CCN.Cl.
What is the InChIKey of 1-(4-amino-2-fluorobut-2-enyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-carboxamide;hydrochloride?
The InChIKey is JSJKHEZKLZMBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3S.ClH/c1-17-22(14-18-6-9-21(10-7-18)34(32,33)29(4)5)23-15-19(25(31)28(2)3)8-11-24(23)30(17)16-20(26)12-13-27;/h6-12,15H,13-14,16,27H2,1-5H3;1H.
What are the key properties of 1-(4-amino-2-fluorobut-2-enyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-carboxamide;hydrochloride?
1-(4-amino-2-fluorobut-2-enyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-carboxamide;hydrochloride has a molecular weight of 523.07 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-fluorobut-2-enyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-carboxamide;hydrochloride is sourced from PubChem (CID 138558951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).