(Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]but-2-en-1-amine;dihydrochloride

C20H24Cl2FN3O3S — CID 137459830

IUPAC(Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]but-2-en-1-amine;dihydrochloride
SMILESCOc1cc(-c2c(C)n(C/C(F)=C/CN)c3ccc(S(C)(=O)=O)cc23)ccn1.Cl.Cl
InChIInChI=1S/C20H22FN3O3S.2ClH/c1-13-20(14-7-9-23-19(10-14)27-2)17-11-16(28(3,25)26)4-5-18(17)24(13)12-15(21)6-8-22;;/h4-7,9-11H,8,12,22H2,1-3H3;2*1H/b15-6-;;
InChIKeyMZPRWHBYTFIKJG-PXJHATFISA-N
MW476.40 g/mol
LogP4.08
Rot. Bonds6

About (Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]but-2-en-1-amine;dihydrochloride

(Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]but-2-en-1-amine;dihydrochloride (PubChem CID 137459830) has the molecular formula C20H24Cl2FN3O3S and a molecular weight of 476.40 g/mol. Its IUPAC name is (Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]but-2-en-1-amine;dihydrochloride.

Molecular Properties

Compound Name(Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]but-2-en-1-amine;dihydrochloride
PubChem CID137459830
Molecular FormulaC20H24Cl2FN3O3S
Molecular Weight476.40 g/mol
Exact Mass475.09
IUPAC Name(Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]but-2-en-1-amine;dihydrochloride
SMILESCOc1cc(-c2c(C)n(C/C(F)=C/CN)c3ccc(S(C)(=O)=O)cc23)ccn1.Cl.Cl
InChIInChI=1S/C20H22FN3O3S.2ClH/c1-13-20(14-7-9-23-19(10-14)27-2)17-11-16(28(3,25)26)4-5-18(17)24(13)12-15(21)6-8-22;;/h4-7,9-11H,8,12,22H2,1-3H3;2*1H/b15-6-;;
InChIKeyMZPRWHBYTFIKJG-PXJHATFISA-N
XLogP4.08
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfanylindol-1-yl]but-2-en-1-amine
CID 145350105
(Z)-4-[3-(2,6-dimethyl-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]-3-fluorobut-2-en-1-amine
CID 130302706
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
(Z)-4-(5-chloro-2-methyl-3-pyridin-4-ylindol-1-yl)-3-fluorobut-2-en-1-amine
CID 130340808
N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide
CID 130302712
5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]pyridine-3-sulfonamide
CID 130302607
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-methylpyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459873
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]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 130302689
3-fluoro-4-[3-(4-fluorophenyl)-2-methylindol-1-yl]but-2-en-1-amine
CID 155166141

Frequently Asked Questions

What is the IUPAC name of (Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]but-2-en-1-amine;dihydrochloride?
The IUPAC name of (Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]but-2-en-1-amine;dihydrochloride (CID 137459830) is (Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]but-2-en-1-amine;dihydrochloride.
What is the SMILES notation for (Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]but-2-en-1-amine;dihydrochloride?
The canonical SMILES for (Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]but-2-en-1-amine;dihydrochloride is COc1cc(-c2c(C)n(C/C(F)=C/CN)c3ccc(S(C)(=O)=O)cc23)ccn1.Cl.Cl.
What is the InChIKey of (Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]but-2-en-1-amine;dihydrochloride?
The InChIKey is MZPRWHBYTFIKJG-PXJHATFISA-N. The full InChI is InChI=1S/C20H22FN3O3S.2ClH/c1-13-20(14-7-9-23-19(10-14)27-2)17-11-16(28(3,25)26)4-5-18(17)24(13)12-15(21)6-8-22;;/h4-7,9-11H,8,12,22H2,1-3H3;2*1H/b15-6-;;.
What are the key properties of (Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]but-2-en-1-amine;dihydrochloride?
(Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]but-2-en-1-amine;dihydrochloride has a molecular weight of 476.40 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]but-2-en-1-amine;dihydrochloride is sourced from PubChem (CID 137459830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).