1-[6-[[7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one

C32H35N3O6S — CID 91611096

About 1-[6-[[7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one

1-[6-[[7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one (PubChem CID 91611096) has the molecular formula C32H35N3O6S and a molecular weight of 589.71 g/mol. Its IUPAC name is 1-[6-[[7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[6-[[7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one
• PubChem CID: 91611096
• Molecular Formula: C32H35N3O6S
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.22
• IUPAC Name: 1-[6-[[7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one
• SMILES: CCc1nc2c(OCCCS(C)(=O)=O)cccc2n1-c1cccc2c1OCC2Nc1ccc2c(c1)OCC2CC(C)=O
• InChI: InChI=1S/C32H35N3O6S/c1-4-30-34-31-26(9-6-11-28(31)39-14-7-15-42(3,37)38)35(30)27-10-5-8-24-25(19-41-32(24)27)33-22-12-13-23-21(16-20(2)36)18-40-29(23)17-22/h5-6,8-13,17,21,25,33H,4,7,14-16,18-19H2,1-3H3
• InChIKey: UMBZDOIFDQPTGN-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one?

The IUPAC name of 1-[6-[[7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one (CID 91611096) is 1-[6-[[7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one.

What is the SMILES notation for 1-[6-[[7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one?

The canonical SMILES for 1-[6-[[7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one is CCc1nc2c(OCCCS(C)(=O)=O)cccc2n1-c1cccc2c1OCC2Nc1ccc2c(c1)OCC2CC(C)=O.

What is the InChIKey of 1-[6-[[7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one?

The InChIKey is UMBZDOIFDQPTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6S/c1-4-30-34-31-26(9-6-11-28(31)39-14-7-15-42(3,37)38)35(30)27-10-5-8-24-25(19-41-32(24)27)33-22-12-13-23-21(16-20(2)36)18-40-29(23)17-22/h5-6,8-13,17,21,25,33H,4,7,14-16,18-19H2,1-3H3.

What are the key properties of 1-[6-[[7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one?

1-[6-[[7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one has a molecular weight of 589.71 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one is sourced from PubChem (CID 91611096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).