2-[1-(benzenesulfonyl)-5,7-dibromo-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine

C24H22Br2N2O3S — CID 68691072

About 2-[1-(benzenesulfonyl)-5,7-dibromo-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine

2-[1-(benzenesulfonyl)-5,7-dibromo-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine (PubChem CID 68691072) has the molecular formula C24H22Br2N2O3S and a molecular weight of 578.33 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5,7-dibromo-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[1-(benzenesulfonyl)-5,7-dibromo-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine
• PubChem CID: 68691072
• Molecular Formula: C24H22Br2N2O3S
• Molecular Weight: 578.33 g/mol
• Exact Mass: 575.97
• IUPAC Name: 2-[1-(benzenesulfonyl)-5,7-dibromo-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine
• SMILES: CN(C)CCOc1c(-c2ccccc2)n(S(=O)(=O)c2ccccc2)c2c(Br)cc(Br)cc12
• InChI: InChI=1S/C24H22Br2N2O3S/c1-27(2)13-14-31-24-20-15-18(25)16-21(26)23(20)28(22(24)17-9-5-3-6-10-17)32(29,30)19-11-7-4-8-12-19/h3-12,15-16H,13-14H2,1-2H3
• InChIKey: XUSDOKWUKUREPG-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.33
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5,7-dibromo-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine?

The IUPAC name of 2-[1-(benzenesulfonyl)-5,7-dibromo-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine (CID 68691072) is 2-[1-(benzenesulfonyl)-5,7-dibromo-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine.

What is the SMILES notation for 2-[1-(benzenesulfonyl)-5,7-dibromo-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine?

The canonical SMILES for 2-[1-(benzenesulfonyl)-5,7-dibromo-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine is CN(C)CCOc1c(-c2ccccc2)n(S(=O)(=O)c2ccccc2)c2c(Br)cc(Br)cc12.

What is the InChIKey of 2-[1-(benzenesulfonyl)-5,7-dibromo-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine?

The InChIKey is XUSDOKWUKUREPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2N2O3S/c1-27(2)13-14-31-24-20-15-18(25)16-21(26)23(20)28(22(24)17-9-5-3-6-10-17)32(29,30)19-11-7-4-8-12-19/h3-12,15-16H,13-14H2,1-2H3.

What are the key properties of 2-[1-(benzenesulfonyl)-5,7-dibromo-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine?

2-[1-(benzenesulfonyl)-5,7-dibromo-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine has a molecular weight of 578.33 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(benzenesulfonyl)-5,7-dibromo-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 68691072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).