methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate

C23H25ClFN3O4S — CID 130341102

IUPACmethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CNCl
InChIInChI=1S/C23H25ClFN3O4S/c1-15-22(16-6-5-7-19(12-16)33(30,31)27(2)3)20-13-17(23(29)32-4)8-9-21(20)28(15)14-18(25)10-11-26-24/h5-10,12-13,26H,11,14H2,1-4H3/b18-10-
InChIKeyWYUSDLGODHIVQD-ZDLGFXPLSA-N
MW493.99 g/mol
LogP4.25
Rot. Bonds8

About methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate

methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate (PubChem CID 130341102) has the molecular formula C23H25ClFN3O4S and a molecular weight of 493.99 g/mol. Its IUPAC name is methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate
PubChem CID130341102
Molecular FormulaC23H25ClFN3O4S
Molecular Weight493.99 g/mol
Exact Mass493.12
IUPAC Namemethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CNCl
InChIInChI=1S/C23H25ClFN3O4S/c1-15-22(16-6-5-7-19(12-16)33(30,31)27(2)3)20-13-17(23(29)32-4)8-9-21(20)28(15)14-18(25)10-11-26-24/h5-10,12-13,26H,11,14H2,1-4H3/b18-10-
InChIKeyWYUSDLGODHIVQD-ZDLGFXPLSA-N
XLogP4.25
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate with MolForge

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Related Compounds

ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate
CID 130340745
3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 130340942
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride
CID 155166138
3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-(methoxymethyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 130340687
ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate
CID 130340735
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 130302581
3-(3-tert-butylphenyl)-1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-2-methylindole-5-carboxylic acid
CID 130341331
tert-butyl N-[(Z)-4-[5-(difluoromethyl)-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate
CID 130340951
1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide
CID 130335711
3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459856
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-[1-(4-amino-2-fluorobut-2-enyl)-2-methylpyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459873

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate?
The IUPAC name of methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate (CID 130341102) is methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate.
What is the SMILES notation for methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate?
The canonical SMILES for methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate is COC(=O)c1ccc2c(c1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CNCl.
What is the InChIKey of methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate?
The InChIKey is WYUSDLGODHIVQD-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H25ClFN3O4S/c1-15-22(16-6-5-7-19(12-16)33(30,31)27(2)3)20-13-17(23(29)32-4)8-9-21(20)28(15)14-18(25)10-11-26-24/h5-10,12-13,26H,11,14H2,1-4H3/b18-10-.
What are the key properties of methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate?
methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate has a molecular weight of 493.99 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate is sourced from PubChem (CID 130341102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).