2-[5-bromo-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide

C25H22BrClN2O3S — CID 71457107

IUPAC2-[5-bromo-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide
SMILESCc1ccc(S(=O)(=O)NC(=O)Cc2c(C)n(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)cc1
InChIInChI=1S/C25H22BrClN2O3S/c1-16-3-10-21(11-4-16)33(31,32)28-25(30)14-22-17(2)29(15-18-5-8-20(27)9-6-18)24-12-7-19(26)13-23(22)24/h3-13H,14-15H2,1-2H3,(H,28,30)
InChIKeyHHPFNZLTGAYHKD-UHFFFAOYSA-N
MW545.89 g/mol
LogP5.77
Rot. Bonds6

About 2-[5-bromo-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide

2-[5-bromo-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide (PubChem CID 71457107) has the molecular formula C25H22BrClN2O3S and a molecular weight of 545.89 g/mol. Its IUPAC name is 2-[5-bromo-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[5-bromo-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide
PubChem CID71457107
Molecular FormulaC25H22BrClN2O3S
Molecular Weight545.89 g/mol
Exact Mass544.02
IUPAC Name2-[5-bromo-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide
SMILESCc1ccc(S(=O)(=O)NC(=O)Cc2c(C)n(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)cc1
InChIInChI=1S/C25H22BrClN2O3S/c1-16-3-10-21(11-4-16)33(31,32)28-25(30)14-22-17(2)29(15-18-5-8-20(27)9-6-18)24-12-7-19(26)13-23(22)24/h3-13H,14-15H2,1-2H3,(H,28,30)
InChIKeyHHPFNZLTGAYHKD-UHFFFAOYSA-N
XLogP5.77
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.89
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-bromo-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide 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-[5-bromo-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide?
The IUPAC name of 2-[5-bromo-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide (CID 71457107) is 2-[5-bromo-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-[5-bromo-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide?
The canonical SMILES for 2-[5-bromo-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide is Cc1ccc(S(=O)(=O)NC(=O)Cc2c(C)n(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)cc1.
What is the InChIKey of 2-[5-bromo-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide?
The InChIKey is HHPFNZLTGAYHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN2O3S/c1-16-3-10-21(11-4-16)33(31,32)28-25(30)14-22-17(2)29(15-18-5-8-20(27)9-6-18)24-12-7-19(26)13-23(22)24/h3-13H,14-15H2,1-2H3,(H,28,30).
What are the key properties of 2-[5-bromo-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide?
2-[5-bromo-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide has a molecular weight of 545.89 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 71457107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).