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

C33H38N2O4 — CID 14366001

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

3-[4-(diethylamino)-2-(2-ethoxyethoxy)phenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one (PubChem CID 14366001) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is 3-[4-(diethylamino)-2-(2-ethoxyethoxy)phenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 3-[4-(diethylamino)-2-(2-ethoxyethoxy)phenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one
• PubChem CID: 14366001
• Molecular Formula: C33H38N2O4
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.28
• IUPAC Name: 3-[4-(diethylamino)-2-(2-ethoxyethoxy)phenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one
• SMILES: CCOCCOc1cc(N(CC)CC)ccc1C1(c2c(C)n(CC)c3ccccc23)OC(=O)c2ccccc21
• InChI: InChI=1S/C33H38N2O4/c1-6-34(7-2)24-18-19-28(30(22-24)38-21-20-37-9-4)33(27-16-12-10-14-25(27)32(36)39-33)31-23(5)35(8-3)29-17-13-11-15-26(29)31/h10-19,22H,6-9,20-21H2,1-5H3
• InChIKey: FBCJTYBMSYLRDK-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 52.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
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-[4-(diethylamino)-2-(2-ethoxyethoxy)phenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one?

The IUPAC name of 3-[4-(diethylamino)-2-(2-ethoxyethoxy)phenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one (CID 14366001) is 3-[4-(diethylamino)-2-(2-ethoxyethoxy)phenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one.

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

The canonical SMILES for 3-[4-(diethylamino)-2-(2-ethoxyethoxy)phenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one is CCOCCOc1cc(N(CC)CC)ccc1C1(c2c(C)n(CC)c3ccccc23)OC(=O)c2ccccc21.

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

The InChIKey is FBCJTYBMSYLRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-6-34(7-2)24-18-19-28(30(22-24)38-21-20-37-9-4)33(27-16-12-10-14-25(27)32(36)39-33)31-23(5)35(8-3)29-17-13-11-15-26(29)31/h10-19,22H,6-9,20-21H2,1-5H3.

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

3-[4-(diethylamino)-2-(2-ethoxyethoxy)phenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one has a molecular weight of 526.68 g/mol, XLogP of 6.69, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(diethylamino)-2-(2-ethoxyethoxy)phenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one is sourced from PubChem (CID 14366001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).