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

C22H24FN3O4S — CID 130340717

IUPAC1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ccc(C(=O)O)cc2n1C/C(F)=C/CN
InChIInChI=1S/C22H24FN3O4S/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)/b17-9-
InChIKeyJKFARAGHJZMDQI-MFOYZWKCSA-N
MW445.52 g/mol
LogP3.38
Rot. Bonds7

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

1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid (PubChem CID 130340717) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid
PubChem CID130340717
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ccc(C(=O)O)cc2n1C/C(F)=C/CN
InChIInChI=1S/C22H24FN3O4S/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)/b17-9-
InChIKeyJKFARAGHJZMDQI-MFOYZWKCSA-N
XLogP3.38
TPSA105.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid (CID 130340717) is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid.
What is the SMILES notation for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid?
The canonical SMILES for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid is Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ccc(C(=O)O)cc2n1C/C(F)=C/CN.
What is the InChIKey of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid?
The InChIKey is JKFARAGHJZMDQI-MFOYZWKCSA-N. The full InChI is InChI=1S/C22H24FN3O4S/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)/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?
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 3.38, 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 is sourced from PubChem (CID 130340717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).