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

C21H22FN3O4S — CID 175120136

IUPAC1-(4-amino-2-fluorobut-2-enyl)-3-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid
SMILESCc1c(-c2cccc(NS(C)(=O)=O)c2)c2cc(C(=O)O)ccc2n1CC(F)=CCN
InChIInChI=1S/C21H22FN3O4S/c1-13-20(14-4-3-5-17(10-14)24-30(2,28)29)18-11-15(21(26)27)6-7-19(18)25(13)12-16(22)8-9-23/h3-8,10-11,24H,9,12,23H2,1-2H3,(H,26,27)
InChIKeyRGBBBJANQGJPNI-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.50
Rot. Bonds7

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

1-(4-amino-2-fluorobut-2-enyl)-3-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid (PubChem CID 175120136) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is 1-(4-amino-2-fluorobut-2-enyl)-3-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-2-fluorobut-2-enyl)-3-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid
PubChem CID175120136
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name1-(4-amino-2-fluorobut-2-enyl)-3-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid
SMILESCc1c(-c2cccc(NS(C)(=O)=O)c2)c2cc(C(=O)O)ccc2n1CC(F)=CCN
InChIInChI=1S/C21H22FN3O4S/c1-13-20(14-4-3-5-17(10-14)24-30(2,28)29)18-11-15(21(26)27)6-7-19(18)25(13)12-16(22)8-9-23/h3-8,10-11,24H,9,12,23H2,1-2H3,(H,26,27)
InChIKeyRGBBBJANQGJPNI-UHFFFAOYSA-N
XLogP3.50
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide
CID 130302712
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 130302746
1-(4-amino-2-fluorobut-2-enyl)-N,N,2-trimethyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]indole-5-carboxamide
CID 130302792
3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid
CID 130341331
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid;hydrochloride
CID 130302745
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethenyl)-2-methylindol-3-yl]-N,N-dimethylbenzamide
CID 145350122
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-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride
CID 155166138
tert-butyl N-[(Z)-4-[5-amino-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-5-(methanesulfonamido)-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate
CID 161387903
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-(2,6-dimethyl-4-pyridinyl)-N,N,2-trimethylindole-5-carboxamide
CID 130302718

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-fluorobut-2-enyl)-3-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid?
The IUPAC name of 1-(4-amino-2-fluorobut-2-enyl)-3-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid (CID 175120136) is 1-(4-amino-2-fluorobut-2-enyl)-3-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid.
What is the SMILES notation for 1-(4-amino-2-fluorobut-2-enyl)-3-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid?
The canonical SMILES for 1-(4-amino-2-fluorobut-2-enyl)-3-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid is Cc1c(-c2cccc(NS(C)(=O)=O)c2)c2cc(C(=O)O)ccc2n1CC(F)=CCN.
What is the InChIKey of 1-(4-amino-2-fluorobut-2-enyl)-3-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid?
The InChIKey is RGBBBJANQGJPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-13-20(14-4-3-5-17(10-14)24-30(2,28)29)18-11-15(21(26)27)6-7-19(18)25(13)12-16(22)8-9-23/h3-8,10-11,24H,9,12,23H2,1-2H3,(H,26,27).
What are the key properties of 1-(4-amino-2-fluorobut-2-enyl)-3-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid?
1-(4-amino-2-fluorobut-2-enyl)-3-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid has a molecular weight of 431.49 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 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-[3-(methanesulfonamido)phenyl]-2-methylindole-5-carboxylic acid is sourced from PubChem (CID 175120136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).