1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxamide;hydrochloride

C23H28ClFN4O3S — CID 138558613

IUPAC1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxamide;hydrochloride
SMILESCc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2cc(C(N)=O)ccc2n1C/C(F)=C/CN.Cl
InChIInChI=1S/C23H27FN4O3S.ClH/c1-15-20(12-16-4-7-19(8-5-16)32(30,31)27(2)3)21-13-17(23(26)29)6-9-22(21)28(15)14-18(24)10-11-25;/h4-10,13H,11-12,14,25H2,1-3H3,(H2,26,29);1H/b18-10-;
InChIKeyAYVQNOGNQIFFOB-LFYAFSDUSA-N
MW495.02 g/mol
LogP3.12
Rot. Bonds8

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

1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxamide;hydrochloride (PubChem CID 138558613) has the molecular formula C23H28ClFN4O3S and a molecular weight of 495.02 g/mol. Its IUPAC name is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxamide;hydrochloride
PubChem CID138558613
Molecular FormulaC23H28ClFN4O3S
Molecular Weight495.02 g/mol
Exact Mass494.16
IUPAC Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxamide;hydrochloride
SMILESCc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2cc(C(N)=O)ccc2n1C/C(F)=C/CN.Cl
InChIInChI=1S/C23H27FN4O3S.ClH/c1-15-20(12-16-4-7-19(8-5-16)32(30,31)27(2)3)21-13-17(23(26)29)6-9-22(21)28(15)14-18(24)10-11-25;/h4-10,13H,11-12,14,25H2,1-3H3,(H2,26,29);1H/b18-10-;
InChIKeyAYVQNOGNQIFFOB-LFYAFSDUSA-N
XLogP3.12
TPSA111.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 53.12
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-carboxamide;hydrochloride?
The IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxamide;hydrochloride (CID 138558613) is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxamide;hydrochloride?
The canonical SMILES for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxamide;hydrochloride is Cc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2cc(C(N)=O)ccc2n1C/C(F)=C/CN.Cl.
What is the InChIKey of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxamide;hydrochloride?
The InChIKey is AYVQNOGNQIFFOB-LFYAFSDUSA-N. The full InChI is InChI=1S/C23H27FN4O3S.ClH/c1-15-20(12-16-4-7-19(8-5-16)32(30,31)27(2)3)21-13-17(23(26)29)6-9-22(21)28(15)14-18(24)10-11-25;/h4-10,13H,11-12,14,25H2,1-3H3,(H2,26,29);1H/b18-10-;.
What are the key properties of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxamide;hydrochloride?
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxamide;hydrochloride has a molecular weight of 495.02 g/mol, XLogP of 3.12, 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-carboxamide;hydrochloride is sourced from PubChem (CID 138558613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).