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

C23H26FN3O4S — CID 137459736

IUPAC1-(4-amino-2-fluorobut-2-enyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1-c1c(C)n(CC(F)=CCN)c2ccc(C(=O)O)cc12
InChIInChI=1S/C23H26FN3O4S/c1-14-5-7-18(32(30,31)26(3)4)12-19(14)22-15(2)27(13-17(24)9-10-25)21-8-6-16(23(28)29)11-20(21)22/h5-9,11-12H,10,13,25H2,1-4H3,(H,28,29)
InChIKeyCWGVGNOSBIENPA-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.69
Rot. Bonds7

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

1-(4-amino-2-fluorobut-2-enyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid (PubChem CID 137459736) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-(4-amino-2-fluorobut-2-enyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-2-fluorobut-2-enyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
PubChem CID137459736
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name1-(4-amino-2-fluorobut-2-enyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1-c1c(C)n(CC(F)=CCN)c2ccc(C(=O)O)cc12
InChIInChI=1S/C23H26FN3O4S/c1-14-5-7-18(32(30,31)26(3)4)12-19(14)22-15(2)27(13-17(24)9-10-25)21-8-6-16(23(28)29)11-20(21)22/h5-9,11-12H,10,13,25H2,1-4H3,(H,28,29)
InChIKeyCWGVGNOSBIENPA-UHFFFAOYSA-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-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 130302751
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 130302746
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid;hydrochloride
CID 130302745
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid
CID 130335759
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride
CID 155166138
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxamide;hydrochloride
CID 138558613
[4-[5-carboxy-3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]azanium
CID 163832713
1-(4-amino-2-fluorobut-2-enyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-carboxamide;hydrochloride
CID 138558951
1-(4-amino-2-fluorobut-2-enyl)-3-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid
CID 175120136
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 130302581
3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459856
methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate
CID 130341102

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-fluorobut-2-enyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid?
The IUPAC name of 1-(4-amino-2-fluorobut-2-enyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid (CID 137459736) is 1-(4-amino-2-fluorobut-2-enyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid.
What is the SMILES notation for 1-(4-amino-2-fluorobut-2-enyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid?
The canonical SMILES for 1-(4-amino-2-fluorobut-2-enyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid is Cc1ccc(S(=O)(=O)N(C)C)cc1-c1c(C)n(CC(F)=CCN)c2ccc(C(=O)O)cc12.
What is the InChIKey of 1-(4-amino-2-fluorobut-2-enyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid?
The InChIKey is CWGVGNOSBIENPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-14-5-7-18(32(30,31)26(3)4)12-19(14)22-15(2)27(13-17(24)9-10-25)21-8-6-16(23(28)29)11-20(21)22/h5-9,11-12H,10,13,25H2,1-4H3,(H,28,29).
What are the key properties of 1-(4-amino-2-fluorobut-2-enyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid?
1-(4-amino-2-fluorobut-2-enyl)-3-[5-(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-(4-amino-2-fluorobut-2-enyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid is sourced from PubChem (CID 137459736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).