[3-[3-(dimethylsulfamoyl)phenyl]-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate

C30H28N2O6S — CID 118340081

About [3-[3-(dimethylsulfamoyl)phenyl]-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate

[3-[3-(dimethylsulfamoyl)phenyl]-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate (PubChem CID 118340081) has the molecular formula C30H28N2O6S and a molecular weight of 544.63 g/mol. Its IUPAC name is [3-[3-(dimethylsulfamoyl)phenyl]-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3-[3-(dimethylsulfamoyl)phenyl]-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
• PubChem CID: 118340081
• Molecular Formula: C30H28N2O6S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.17
• IUPAC Name: [3-[3-(dimethylsulfamoyl)phenyl]-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
• SMILES: CN(C)S(=O)(=O)c1cccc(-c2c(OC(=O)O)n(CCCOc3cccc4ccccc34)c3ccccc23)c1
• InChI: InChI=1S/C30H28N2O6S/c1-31(2)39(35,36)23-13-7-12-22(20-23)28-25-15-5-6-16-26(25)32(29(28)38-30(33)34)18-9-19-37-27-17-8-11-21-10-3-4-14-24(21)27/h3-8,10-17,20H,9,18-19H2,1-2H3,(H,33,34)
• InChIKey: HSLYGFBIWIMXEY-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 98.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-(dimethylsulfamoyl)phenyl]-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate?

The IUPAC name of [3-[3-(dimethylsulfamoyl)phenyl]-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate (CID 118340081) is [3-[3-(dimethylsulfamoyl)phenyl]-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate.

What is the SMILES notation for [3-[3-(dimethylsulfamoyl)phenyl]-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate?

The canonical SMILES for [3-[3-(dimethylsulfamoyl)phenyl]-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate is CN(C)S(=O)(=O)c1cccc(-c2c(OC(=O)O)n(CCCOc3cccc4ccccc34)c3ccccc23)c1.

What is the InChIKey of [3-[3-(dimethylsulfamoyl)phenyl]-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate?

The InChIKey is HSLYGFBIWIMXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6S/c1-31(2)39(35,36)23-13-7-12-22(20-23)28-25-15-5-6-16-26(25)32(29(28)38-30(33)34)18-9-19-37-27-17-8-11-21-10-3-4-14-24(21)27/h3-8,10-17,20H,9,18-19H2,1-2H3,(H,33,34).

What are the key properties of [3-[3-(dimethylsulfamoyl)phenyl]-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate?

[3-[3-(dimethylsulfamoyl)phenyl]-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate has a molecular weight of 544.63 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(dimethylsulfamoyl)phenyl]-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 118340081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).