[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate

C33H24N2O6 — CID 3908081

About [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate (PubChem CID 3908081) has the molecular formula C33H24N2O6 and a molecular weight of 544.56 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate.

Molecular Properties

• Compound Name: [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
• PubChem CID: 3908081
• Molecular Formula: C33H24N2O6
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.16
• IUPAC Name: [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
• SMILES: COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1
• InChI: InChI=1S/C33H24N2O6/c1-40-28-16-15-20(19-35-31(37)23-12-5-6-13-24(23)32(35)38)17-25(28)33(39)41-30(21-9-3-2-4-10-21)29(36)26-18-34-27-14-8-7-11-22(26)27/h2-18,30,34H,19H2,1H3
• InChIKey: FGYMRPRZGYCCKJ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 105.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?

The IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate (CID 3908081) is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate.

What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?

The canonical SMILES for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate is COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1.

What is the InChIKey of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?

The InChIKey is FGYMRPRZGYCCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N2O6/c1-40-28-16-15-20(19-35-31(37)23-12-5-6-13-24(23)32(35)38)17-25(28)33(39)41-30(21-9-3-2-4-10-21)29(36)26-18-34-27-14-8-7-11-22(26)27/h2-18,30,34H,19H2,1H3.

What are the key properties of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate has a molecular weight of 544.56 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate is sourced from PubChem (CID 3908081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).