3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one

C33H38N2O2 — CID 19073958

About 3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one

3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one (PubChem CID 19073958) has the molecular formula C33H38N2O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one
• PubChem CID: 19073958
• Molecular Formula: C33H38N2O2
• Molecular Weight: 494.68 g/mol
• Exact Mass: 494.29
• IUPAC Name: 3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one
• SMILES: CCCCCCCCn1c(C)c(C2(c3ccc(N(C)C)cc3)OC(=O)c3ccccc32)c2ccccc21
• InChI: InChI=1S/C33H38N2O2/c1-5-6-7-8-9-14-23-35-24(2)31(28-16-11-13-18-30(28)35)33(25-19-21-26(22-20-25)34(3)4)29-17-12-10-15-27(29)32(36)37-33/h10-13,15-22H,5-9,14,23H2,1-4H3
• InChIKey: LLLAMAFKKOUBBJ-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 34.47 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.68
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one?

The IUPAC name of 3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one (CID 19073958) is 3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one.

What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one?

The canonical SMILES for 3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one is CCCCCCCCn1c(C)c(C2(c3ccc(N(C)C)cc3)OC(=O)c3ccccc32)c2ccccc21.

What is the InChIKey of 3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one?

The InChIKey is LLLAMAFKKOUBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O2/c1-5-6-7-8-9-14-23-35-24(2)31(28-16-11-13-18-30(28)35)33(25-19-21-26(22-20-25)34(3)4)29-17-12-10-15-27(29)32(36)37-33/h10-13,15-22H,5-9,14,23H2,1-4H3.

What are the key properties of 3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one?

3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one has a molecular weight of 494.68 g/mol, XLogP of 7.84, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one is sourced from PubChem (CID 19073958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).