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

C23H26FN3O4S — CID 130302746

IUPAC1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
SMILESCc1c(-c2c(C)n(C/C(F)=C/CN)c3ccc(C(=O)O)cc23)cccc1S(=O)(=O)N(C)C
InChIInChI=1S/C23H26FN3O4S/c1-14-18(6-5-7-21(14)32(30,31)26(3)4)22-15(2)27(13-17(24)10-11-25)20-9-8-16(23(28)29)12-19(20)22/h5-10,12H,11,13,25H2,1-4H3,(H,28,29)/b17-10-
InChIKeyCZPQNEQWQQHYLE-YVLHZVERSA-N
MW459.54 g/mol
LogP3.69
Rot. Bonds7

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

1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid (PubChem CID 130302746) 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-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
PubChem CID130302746
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
SMILESCc1c(-c2c(C)n(C/C(F)=C/CN)c3ccc(C(=O)O)cc23)cccc1S(=O)(=O)N(C)C
InChIInChI=1S/C23H26FN3O4S/c1-14-18(6-5-7-21(14)32(30,31)26(3)4)22-15(2)27(13-17(24)10-11-25)20-9-8-16(23(28)29)12-19(20)22/h5-10,12H,11,13,25H2,1-4H3,(H,28,29)/b17-10-
InChIKeyCZPQNEQWQQHYLE-YVLHZVERSA-N
XLogP3.69
TPSA105.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid;hydrochloride
CID 130302745
1-(4-amino-2-fluorobut-2-enyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 137459736
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 130302751
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid
CID 130335759
1-(4-amino-2-fluorobut-2-enyl)-3-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid
CID 175120136
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylaminosulfanyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 145350168
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride
CID 155166138
1-(4-amino-2-fluorobut-2-enyl)-N,N,2-trimethyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]indole-5-carboxamide
CID 130302792
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide
CID 145350122
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 130302581
[4-[5-carboxy-3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]azanium
CID 163832713
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-N,N,2-trimethylindole-5-carboxamide
CID 130302718

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid?
The IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid (CID 130302746) is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid.
What is the SMILES notation for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid?
The canonical SMILES for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid is Cc1c(-c2c(C)n(C/C(F)=C/CN)c3ccc(C(=O)O)cc23)cccc1S(=O)(=O)N(C)C.
What is the InChIKey of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid?
The InChIKey is CZPQNEQWQQHYLE-YVLHZVERSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-14-18(6-5-7-21(14)32(30,31)26(3)4)22-15(2)27(13-17(24)10-11-25)20-9-8-16(23(28)29)12-19(20)22/h5-10,12H,11,13,25H2,1-4H3,(H,28,29)/b17-10-.
What are the key properties of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid?
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid has a molecular weight of 459.54 g/mol, XLogP of 3.69, 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)-2-methylphenyl]-2-methylindole-5-carboxylic acid is sourced from PubChem (CID 130302746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).