1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-6-carboxamide;hydrochloride

C24H30ClFN4O3S — CID 137459833

IUPAC1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-6-carboxamide;hydrochloride
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ccc(C(=O)N(C)C)cc2n1C/C(F)=C/CN.Cl
InChIInChI=1S/C24H29FN4O3S.ClH/c1-16-23(17-7-6-8-20(13-17)33(31,32)28(4)5)21-10-9-18(24(30)27(2)3)14-22(21)29(16)15-19(25)11-12-26;/h6-11,13-14H,12,15,26H2,1-5H3;1H/b19-11-;
InChIKeyOAAAPYYIXPTKQB-XHFAFUTOSA-N
MW509.05 g/mol
LogP3.80
Rot. Bonds7

About 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-6-carboxamide;hydrochloride

1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-6-carboxamide;hydrochloride (PubChem CID 137459833) has the molecular formula C24H30ClFN4O3S and a molecular weight of 509.05 g/mol. Its IUPAC name is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-6-carboxamide;hydrochloride
PubChem CID137459833
Molecular FormulaC24H30ClFN4O3S
Molecular Weight509.05 g/mol
Exact Mass508.17
IUPAC Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-6-carboxamide;hydrochloride
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ccc(C(=O)N(C)C)cc2n1C/C(F)=C/CN.Cl
InChIInChI=1S/C24H29FN4O3S.ClH/c1-16-23(17-7-6-8-20(13-17)33(31,32)28(4)5)21-10-9-18(24(30)27(2)3)14-22(21)29(16)15-19(25)11-12-26;/h6-11,13-14H,12,15,26H2,1-5H3;1H/b19-11-;
InChIKeyOAAAPYYIXPTKQB-XHFAFUTOSA-N
XLogP3.80
TPSA88.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-6-carboxamide;hydrochloride?
The IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-6-carboxamide;hydrochloride (CID 137459833) is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-6-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-6-carboxamide;hydrochloride?
The canonical SMILES for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-6-carboxamide;hydrochloride is Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ccc(C(=O)N(C)C)cc2n1C/C(F)=C/CN.Cl.
What is the InChIKey of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-6-carboxamide;hydrochloride?
The InChIKey is OAAAPYYIXPTKQB-XHFAFUTOSA-N. The full InChI is InChI=1S/C24H29FN4O3S.ClH/c1-16-23(17-7-6-8-20(13-17)33(31,32)28(4)5)21-10-9-18(24(30)27(2)3)14-22(21)29(16)15-19(25)11-12-26;/h6-11,13-14H,12,15,26H2,1-5H3;1H/b19-11-;.
What are the key properties of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-6-carboxamide;hydrochloride?
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-6-carboxamide;hydrochloride has a molecular weight of 509.05 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-6-carboxamide;hydrochloride is sourced from PubChem (CID 137459833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).