methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylate

C23H26FN3O4S — CID 130340290

IUPACmethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3cccc(S(=O)(=O)N(C)C)c3)c(C)n(C/C(F)=C/CN)c2c1
InChIInChI=1S/C23H26FN3O4S/c1-15-22(16-6-5-7-19(12-16)32(29,30)26(2)3)20-9-8-17(23(28)31-4)13-21(20)27(15)14-18(24)10-11-25/h5-10,12-13H,11,14,25H2,1-4H3/b18-10-
InChIKeyCTWQNEGONIXSFR-ZDLGFXPLSA-N
MW459.54 g/mol
LogP3.47
Rot. Bonds7

About methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylate

methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylate (PubChem CID 130340290) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylate
PubChem CID130340290
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Namemethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3cccc(S(=O)(=O)N(C)C)c3)c(C)n(C/C(F)=C/CN)c2c1
InChIInChI=1S/C23H26FN3O4S/c1-15-22(16-6-5-7-19(12-16)32(29,30)26(2)3)20-9-8-17(23(28)31-4)13-21(20)27(15)14-18(24)10-11-25/h5-10,12-13H,11,14,25H2,1-4H3/b18-10-
InChIKeyCTWQNEGONIXSFR-ZDLGFXPLSA-N
XLogP3.47
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylate?
The IUPAC name of methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylate (CID 130340290) is methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylate.
What is the SMILES notation for methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylate?
The canonical SMILES for methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylate is COC(=O)c1ccc2c(-c3cccc(S(=O)(=O)N(C)C)c3)c(C)n(C/C(F)=C/CN)c2c1.
What is the InChIKey of methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylate?
The InChIKey is CTWQNEGONIXSFR-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-15-22(16-6-5-7-19(12-16)32(29,30)26(2)3)20-9-8-17(23(28)31-4)13-21(20)27(15)14-18(24)10-11-25/h5-10,12-13H,11,14,25H2,1-4H3/b18-10-.
What are the key properties of methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylate?
methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylate is sourced from PubChem (CID 130340290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).