2-[5,7-dibromo-2-methyl-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine

C22H26Br2N2O3S — CID 68690752

About 2-[5,7-dibromo-2-methyl-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine

2-[5,7-dibromo-2-methyl-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine (PubChem CID 68690752) has the molecular formula C22H26Br2N2O3S and a molecular weight of 558.34 g/mol. Its IUPAC name is 2-[5,7-dibromo-2-methyl-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[5,7-dibromo-2-methyl-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine
• PubChem CID: 68690752
• Molecular Formula: C22H26Br2N2O3S
• Molecular Weight: 558.34 g/mol
• Exact Mass: 556.00
• IUPAC Name: 2-[5,7-dibromo-2-methyl-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine
• SMILES: Cc1c(OCCN(C)C)c2cc(Br)cc(Br)c2n1S(=O)(=O)c1ccc(C(C)C)cc1
• InChI: InChI=1S/C22H26Br2N2O3S/c1-14(2)16-6-8-18(9-7-16)30(27,28)26-15(3)22(29-11-10-25(4)5)19-12-17(23)13-20(24)21(19)26/h6-9,12-14H,10-11H2,1-5H3
• InChIKey: RERAJHOHZDYTSA-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.34
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5,7-dibromo-2-methyl-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine?

The IUPAC name of 2-[5,7-dibromo-2-methyl-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine (CID 68690752) is 2-[5,7-dibromo-2-methyl-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine.

What is the SMILES notation for 2-[5,7-dibromo-2-methyl-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine?

The canonical SMILES for 2-[5,7-dibromo-2-methyl-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine is Cc1c(OCCN(C)C)c2cc(Br)cc(Br)c2n1S(=O)(=O)c1ccc(C(C)C)cc1.

What is the InChIKey of 2-[5,7-dibromo-2-methyl-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine?

The InChIKey is RERAJHOHZDYTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Br2N2O3S/c1-14(2)16-6-8-18(9-7-16)30(27,28)26-15(3)22(29-11-10-25(4)5)19-12-17(23)13-20(24)21(19)26/h6-9,12-14H,10-11H2,1-5H3.

What are the key properties of 2-[5,7-dibromo-2-methyl-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine?

2-[5,7-dibromo-2-methyl-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine has a molecular weight of 558.34 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,7-dibromo-2-methyl-1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 68690752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).