2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-bromo-1H-indole-2-carboxylate

C19H19BrN2O5S — CID 55703916

IUPAC2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-bromo-1H-indole-2-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2[nH]c3ccccc3c2Br)cc1
InChIInChI=1S/C19H19BrN2O5S/c1-22(2)28(24,25)14-9-7-13(8-10-14)26-11-12-27-19(23)18-17(20)15-5-3-4-6-16(15)21-18/h3-10,21H,11-12H2,1-2H3
InChIKeyHCASGCVNKZGLLA-UHFFFAOYSA-N
MW467.34 g/mol
LogP3.42
Rot. Bonds7

About 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-bromo-1H-indole-2-carboxylate

2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-bromo-1H-indole-2-carboxylate (PubChem CID 55703916) has the molecular formula C19H19BrN2O5S and a molecular weight of 467.34 g/mol. Its IUPAC name is 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-bromo-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-bromo-1H-indole-2-carboxylate
PubChem CID55703916
Molecular FormulaC19H19BrN2O5S
Molecular Weight467.34 g/mol
Exact Mass466.02
IUPAC Name2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-bromo-1H-indole-2-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2[nH]c3ccccc3c2Br)cc1
InChIInChI=1S/C19H19BrN2O5S/c1-22(2)28(24,25)14-9-7-13(8-10-14)26-11-12-27-19(23)18-17(20)15-5-3-4-6-16(15)21-18/h3-10,21H,11-12H2,1-2H3
InChIKeyHCASGCVNKZGLLA-UHFFFAOYSA-N
XLogP3.42
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-bromo-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-bromo-1H-indole-2-carboxylate?
The IUPAC name of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-bromo-1H-indole-2-carboxylate (CID 55703916) is 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-bromo-1H-indole-2-carboxylate.
What is the SMILES notation for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-bromo-1H-indole-2-carboxylate?
The canonical SMILES for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-bromo-1H-indole-2-carboxylate is CN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2[nH]c3ccccc3c2Br)cc1.
What is the InChIKey of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-bromo-1H-indole-2-carboxylate?
The InChIKey is HCASGCVNKZGLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O5S/c1-22(2)28(24,25)14-9-7-13(8-10-14)26-11-12-27-19(23)18-17(20)15-5-3-4-6-16(15)21-18/h3-10,21H,11-12H2,1-2H3.
What are the key properties of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-bromo-1H-indole-2-carboxylate?
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-bromo-1H-indole-2-carboxylate has a molecular weight of 467.34 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-bromo-1H-indole-2-carboxylate is sourced from PubChem (CID 55703916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).