[4-[3-[2-(methylsulfonylcarbamoyl)indol-1-yl]propoxy]naphthalen-1-yl] 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylate

C51H42N2O7S2 — CID 123229973

About [4-[3-[2-(methylsulfonylcarbamoyl)indol-1-yl]propoxy]naphthalen-1-yl] 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylate

[4-[3-[2-(methylsulfonylcarbamoyl)indol-1-yl]propoxy]naphthalen-1-yl] 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylate (PubChem CID 123229973) has the molecular formula C51H42N2O7S2 and a molecular weight of 859.04 g/mol. Its IUPAC name is [4-[3-[2-(methylsulfonylcarbamoyl)indol-1-yl]propoxy]naphthalen-1-yl] 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[3-[2-(methylsulfonylcarbamoyl)indol-1-yl]propoxy]naphthalen-1-yl] 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylate
• PubChem CID: 123229973
• Molecular Formula: C51H42N2O7S2
• Molecular Weight: 859.04 g/mol
• Exact Mass: 858.24
• IUPAC Name: [4-[3-[2-(methylsulfonylcarbamoyl)indol-1-yl]propoxy]naphthalen-1-yl] 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylate
• SMILES: CS(=O)(=O)NC(=O)c1cc2ccccc2n1CCCOc1ccc(OC(=O)c2sc3cc(-c4ccccc4)ccc3c2CCCOc2cccc3ccccc23)c2ccccc12
• InChI: InChI=1S/C51H42N2O7S2/c1-62(56,57)52-50(54)44-32-37-17-6-10-23-43(37)53(44)29-13-31-59-46-27-28-47(40-21-9-8-20-39(40)46)60-51(55)49-42(22-12-30-58-45-24-11-18-35-16-5-7-19-38(35)45)41-26-25-36(33-48(41)61-49)34-14-3-2-4-15-34/h2-11,14-21,23-28,32-33H,12-13,22,29-31H2,1H3,(H,52,54)
• InChIKey: HIPOTSCOUNJUIU-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 112.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.04
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(methylsulfonylcarbamoyl)indol-1-yl]propoxy]naphthalen-1-yl] 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylate?

The IUPAC name of [4-[3-[2-(methylsulfonylcarbamoyl)indol-1-yl]propoxy]naphthalen-1-yl] 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylate (CID 123229973) is [4-[3-[2-(methylsulfonylcarbamoyl)indol-1-yl]propoxy]naphthalen-1-yl] 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [4-[3-[2-(methylsulfonylcarbamoyl)indol-1-yl]propoxy]naphthalen-1-yl] 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylate?

The canonical SMILES for [4-[3-[2-(methylsulfonylcarbamoyl)indol-1-yl]propoxy]naphthalen-1-yl] 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylate is CS(=O)(=O)NC(=O)c1cc2ccccc2n1CCCOc1ccc(OC(=O)c2sc3cc(-c4ccccc4)ccc3c2CCCOc2cccc3ccccc23)c2ccccc12.

What is the InChIKey of [4-[3-[2-(methylsulfonylcarbamoyl)indol-1-yl]propoxy]naphthalen-1-yl] 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylate?

The InChIKey is HIPOTSCOUNJUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N2O7S2/c1-62(56,57)52-50(54)44-32-37-17-6-10-23-43(37)53(44)29-13-31-59-46-27-28-47(40-21-9-8-20-39(40)46)60-51(55)49-42(22-12-30-58-45-24-11-18-35-16-5-7-19-38(35)45)41-26-25-36(33-48(41)61-49)34-14-3-2-4-15-34/h2-11,14-21,23-28,32-33H,12-13,22,29-31H2,1H3,(H,52,54).

What are the key properties of [4-[3-[2-(methylsulfonylcarbamoyl)indol-1-yl]propoxy]naphthalen-1-yl] 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylate?

[4-[3-[2-(methylsulfonylcarbamoyl)indol-1-yl]propoxy]naphthalen-1-yl] 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylate has a molecular weight of 859.04 g/mol, XLogP of 11.22, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[2-(methylsulfonylcarbamoyl)indol-1-yl]propoxy]naphthalen-1-yl] 3-(3-naphthalen-1-yloxypropyl)-6-phenyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 123229973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).