1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid

C23H26FN3O4S — CID 130335759

IUPAC1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid
SMILESCc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2cc(C(=O)O)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C23H26FN3O4S/c1-15-20(12-16-4-7-19(8-5-16)32(30,31)26(2)3)21-13-17(23(28)29)6-9-22(21)27(15)14-18(24)10-11-25/h4-10,13H,11-12,14,25H2,1-3H3,(H,28,29)/b18-10-
InChIKeyUFVLHUTZCSGQSG-ZDLGFXPLSA-N
MW459.54 g/mol
LogP3.30
Rot. Bonds8

About 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid

1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid (PubChem CID 130335759) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid
PubChem CID130335759
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid
SMILESCc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2cc(C(=O)O)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C23H26FN3O4S/c1-15-20(12-16-4-7-19(8-5-16)32(30,31)26(2)3)21-13-17(23(28)29)6-9-22(21)27(15)14-18(24)10-11-25/h4-10,13H,11-12,14,25H2,1-3H3,(H,28,29)/b18-10-
InChIKeyUFVLHUTZCSGQSG-ZDLGFXPLSA-N
XLogP3.30
TPSA105.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.30
H-Bond Donors ≤ 52
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-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid?
The IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid (CID 130335759) is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid.
What is the SMILES notation for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid?
The canonical SMILES for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid is Cc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2cc(C(=O)O)ccc2n1C/C(F)=C/CN.
What is the InChIKey of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid?
The InChIKey is UFVLHUTZCSGQSG-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-15-20(12-16-4-7-19(8-5-16)32(30,31)26(2)3)21-13-17(23(28)29)6-9-22(21)27(15)14-18(24)10-11-25/h4-10,13H,11-12,14,25H2,1-3H3,(H,28,29)/b18-10-.
What are the key properties of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid?
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid has a molecular weight of 459.54 g/mol, XLogP of 3.30, 8 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-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid is sourced from PubChem (CID 130335759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).