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'}

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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).