1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N-dimethylindole-2-carboxamide

C24H29FN4O3S — CID 130335655

IUPAC1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N-dimethylindole-2-carboxamide
SMILESCN(C)C(=O)c1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2n1C/C(F)=C/CN
InChIInChI=1S/C24H29FN4O3S/c1-27(2)24(30)23-21(15-17-9-11-19(12-10-17)33(31,32)28(3)4)20-7-5-6-8-22(20)29(23)16-18(25)13-14-26/h5-13H,14-16,26H2,1-4H3/b18-13-
InChIKeyBGDMXNVSBAZIDX-AQTBWJFISA-N
MW472.59 g/mol
LogP3.00
Rot. Bonds8

About 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N-dimethylindole-2-carboxamide

1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N-dimethylindole-2-carboxamide (PubChem CID 130335655) has the molecular formula C24H29FN4O3S and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N-dimethylindole-2-carboxamide.

Molecular Properties

Compound Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N-dimethylindole-2-carboxamide
PubChem CID130335655
Molecular FormulaC24H29FN4O3S
Molecular Weight472.59 g/mol
Exact Mass472.19
IUPAC Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N-dimethylindole-2-carboxamide
SMILESCN(C)C(=O)c1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2n1C/C(F)=C/CN
InChIInChI=1S/C24H29FN4O3S/c1-27(2)24(30)23-21(15-17-9-11-19(12-10-17)33(31,32)28(3)4)20-7-5-6-8-22(20)29(23)16-18(25)13-14-26/h5-13H,14-16,26H2,1-4H3/b18-13-
InChIKeyBGDMXNVSBAZIDX-AQTBWJFISA-N
XLogP3.00
TPSA88.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N-dimethylindole-2-carboxamide?
The IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N-dimethylindole-2-carboxamide (CID 130335655) is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N-dimethylindole-2-carboxamide.
What is the SMILES notation for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N-dimethylindole-2-carboxamide?
The canonical SMILES for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N-dimethylindole-2-carboxamide is CN(C)C(=O)c1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2n1C/C(F)=C/CN.
What is the InChIKey of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N-dimethylindole-2-carboxamide?
The InChIKey is BGDMXNVSBAZIDX-AQTBWJFISA-N. The full InChI is InChI=1S/C24H29FN4O3S/c1-27(2)24(30)23-21(15-17-9-11-19(12-10-17)33(31,32)28(3)4)20-7-5-6-8-22(20)29(23)16-18(25)13-14-26/h5-13H,14-16,26H2,1-4H3/b18-13-.
What are the key properties of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N-dimethylindole-2-carboxamide?
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N-dimethylindole-2-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N-dimethylindole-2-carboxamide is sourced from PubChem (CID 130335655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).