N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide

C21H25FN4O2S — CID 130302712

IUPACN-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide
SMILESCc1cc(-c2c(C)n(C/C(F)=C/CN)c3ccc(NS(C)(=O)=O)cc23)cc(C)n1
InChIInChI=1S/C21H25FN4O2S/c1-13-9-16(10-14(2)24-13)21-15(3)26(12-17(22)7-8-23)20-6-5-18(11-19(20)21)25-29(4,27)28/h5-7,9-11,25H,8,12,23H2,1-4H3/b17-7-
InChIKeyIKBVLJQUKOAAGC-IDUWFGFVSA-N
MW416.52 g/mol
LogP3.81
Rot. Bonds6

About N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide

N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide (PubChem CID 130302712) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide
PubChem CID130302712
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC NameN-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide
SMILESCc1cc(-c2c(C)n(C/C(F)=C/CN)c3ccc(NS(C)(=O)=O)cc23)cc(C)n1
InChIInChI=1S/C21H25FN4O2S/c1-13-9-16(10-14(2)24-13)21-15(3)26(12-17(22)7-8-23)20-6-5-18(11-19(20)21)25-29(4,27)28/h5-7,9-11,25H,8,12,23H2,1-4H3/b17-7-
InChIKeyIKBVLJQUKOAAGC-IDUWFGFVSA-N
XLogP3.81
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(Z)-4-[3-(2,6-dimethyl-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]-3-fluorobut-2-en-1-amine
CID 130302706
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-(2,6-dimethyl-4-pyridinyl)-N,N,2-trimethylindole-5-carboxamide
CID 130302718
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(4-fluorophenyl)-2-methylindole-5-sulfonamide;hydrochloride
CID 137459921
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride
CID 155166138
5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]pyridine-3-sulfonamide
CID 130302607
3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459856
(Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]but-2-en-1-amine;dihydrochloride
CID 137459830
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
3-fluoro-4-[3-(4-fluorophenyl)-2-methylindol-1-yl]but-2-en-1-amine
CID 155166141
(Z)-4-(5-chloro-2-methyl-3-pyridin-4-ylindol-1-yl)-3-fluorobut-2-en-1-amine
CID 130340808
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 130302689

Frequently Asked Questions

What is the IUPAC name of N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide?
The IUPAC name of N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide (CID 130302712) is N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide is Cc1cc(-c2c(C)n(C/C(F)=C/CN)c3ccc(NS(C)(=O)=O)cc23)cc(C)n1.
What is the InChIKey of N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide?
The InChIKey is IKBVLJQUKOAAGC-IDUWFGFVSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-13-9-16(10-14(2)24-13)21-15(3)26(12-17(22)7-8-23)20-6-5-18(11-19(20)21)25-29(4,27)28/h5-7,9-11,25H,8,12,23H2,1-4H3/b17-7-.
What are the key properties of N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide?
N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide has a molecular weight of 416.52 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide is sourced from PubChem (CID 130302712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).