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

C24H28FN3O4S — CID 130335893

IUPACmethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(Cc1ccc(S(=O)(=O)N(C)C)cc1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C24H28FN3O4S/c1-16-21(13-17-5-8-20(9-6-17)33(30,31)27(2)3)22-14-18(24(29)32-4)7-10-23(22)28(16)15-19(25)11-12-26/h5-11,14H,12-13,15,26H2,1-4H3/b19-11-
InChIKeyMPHGPIVRFONGMX-ODLFYWEKSA-N
MW473.57 g/mol
LogP3.39
Rot. Bonds8

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

methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylate (PubChem CID 130335893) has the molecular formula C24H28FN3O4S and a molecular weight of 473.57 g/mol. Its IUPAC name is methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylate
PubChem CID130335893
Molecular FormulaC24H28FN3O4S
Molecular Weight473.57 g/mol
Exact Mass473.18
IUPAC Namemethyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(Cc1ccc(S(=O)(=O)N(C)C)cc1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C24H28FN3O4S/c1-16-21(13-17-5-8-20(9-6-17)33(30,31)27(2)3)22-14-18(24(29)32-4)7-10-23(22)28(16)15-19(25)11-12-26/h5-11,14H,12-13,15,26H2,1-4H3/b19-11-
InChIKeyMPHGPIVRFONGMX-ODLFYWEKSA-N
XLogP3.39
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylate?
The IUPAC name of methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylate (CID 130335893) is methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylate.
What is the SMILES notation for methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylate?
The canonical SMILES for methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylate is COC(=O)c1ccc2c(c1)c(Cc1ccc(S(=O)(=O)N(C)C)cc1)c(C)n2C/C(F)=C/CN.
What is the InChIKey of methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylate?
The InChIKey is MPHGPIVRFONGMX-ODLFYWEKSA-N. The full InChI is InChI=1S/C24H28FN3O4S/c1-16-21(13-17-5-8-20(9-6-17)33(30,31)27(2)3)22-14-18(24(29)32-4)7-10-23(22)28(16)15-19(25)11-12-26/h5-11,14H,12-13,15,26H2,1-4H3/b19-11-.
What are the key properties of methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylate?
methyl 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 3.39, 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-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylate is sourced from PubChem (CID 130335893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).