3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one

C39H41N3O2 — CID 70105710

About 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one

3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one (PubChem CID 70105710) has the molecular formula C39H41N3O2 and a molecular weight of 583.78 g/mol. Its IUPAC name is 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one
• PubChem CID: 70105710
• Molecular Formula: C39H41N3O2
• Molecular Weight: 583.78 g/mol
• Exact Mass: 583.32
• IUPAC Name: 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one
• SMILES: CCN(CC)c1ccc(C2(/C=C(\c3ccc(N(C)C)cc3)c3c(C)n(CC)c4ccccc34)OC(=O)c3ccccc32)cc1
• InChI: InChI=1S/C39H41N3O2/c1-7-41(8-2)31-24-20-29(21-25-31)39(35-16-12-10-14-32(35)38(43)44-39)26-34(28-18-22-30(23-19-28)40(5)6)37-27(4)42(9-3)36-17-13-11-15-33(36)37/h10-26H,7-9H2,1-6H3/b34-26+
• InChIKey: UTFLCQQTHOSIMP-JJNGWGCYSA-N
• XLogP: 8.43
• TPSA: 37.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.78
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one?

The IUPAC name of 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one (CID 70105710) is 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one.

What is the SMILES notation for 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one?

The canonical SMILES for 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one is CCN(CC)c1ccc(C2(/C=C(\c3ccc(N(C)C)cc3)c3c(C)n(CC)c4ccccc34)OC(=O)c3ccccc32)cc1.

What is the InChIKey of 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one?

The InChIKey is UTFLCQQTHOSIMP-JJNGWGCYSA-N. The full InChI is InChI=1S/C39H41N3O2/c1-7-41(8-2)31-24-20-29(21-25-31)39(35-16-12-10-14-32(35)38(43)44-39)26-34(28-18-22-30(23-19-28)40(5)6)37-27(4)42(9-3)36-17-13-11-15-33(36)37/h10-26H,7-9H2,1-6H3/b34-26+.

What are the key properties of 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one?

3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one has a molecular weight of 583.78 g/mol, XLogP of 8.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one is sourced from PubChem (CID 70105710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).