1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid;hydrochloride

C22H25ClFN3O4S — CID 140959818

IUPAC1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid;hydrochloride
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ccc(C(=O)O)cc2n1C/C(F)=C/CN.Cl
InChIInChI=1S/C22H24FN3O4S.ClH/c1-14-21(15-5-4-6-18(11-15)31(29,30)25(2)3)19-8-7-16(22(27)28)12-20(19)26(14)13-17(23)9-10-24;/h4-9,11-12H,10,13,24H2,1-3H3,(H,27,28);1H/b17-9-;
InChIKeyCLFHTNNWWDERET-WPTDRQDKSA-N
MW481.98 g/mol
LogP3.80
Rot. Bonds7

About 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid;hydrochloride

1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid;hydrochloride (PubChem CID 140959818) has the molecular formula C22H25ClFN3O4S and a molecular weight of 481.98 g/mol. Its IUPAC name is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid;hydrochloride
PubChem CID140959818
Molecular FormulaC22H25ClFN3O4S
Molecular Weight481.98 g/mol
Exact Mass481.12
IUPAC Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid;hydrochloride
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ccc(C(=O)O)cc2n1C/C(F)=C/CN.Cl
InChIInChI=1S/C22H24FN3O4S.ClH/c1-14-21(15-5-4-6-18(11-15)31(29,30)25(2)3)19-8-7-16(22(27)28)12-20(19)26(14)13-17(23)9-10-24;/h4-9,11-12H,10,13,24H2,1-3H3,(H,27,28);1H/b17-9-;
InChIKeyCLFHTNNWWDERET-WPTDRQDKSA-N
XLogP3.80
TPSA105.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 53.80
H-Bond Donors ≤ 52
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]-2-methylindole-6-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid;hydrochloride (CID 140959818) is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid;hydrochloride is Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ccc(C(=O)O)cc2n1C/C(F)=C/CN.Cl.
What is the InChIKey of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid;hydrochloride?
The InChIKey is CLFHTNNWWDERET-WPTDRQDKSA-N. The full InChI is InChI=1S/C22H24FN3O4S.ClH/c1-14-21(15-5-4-6-18(11-15)31(29,30)25(2)3)19-8-7-16(22(27)28)12-20(19)26(14)13-17(23)9-10-24;/h4-9,11-12H,10,13,24H2,1-3H3,(H,27,28);1H/b17-9-;.
What are the key properties of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid;hydrochloride?
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid;hydrochloride has a molecular weight of 481.98 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 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]-2-methylindole-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 140959818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).