methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C30H27N3O5 — CID 23803639

About methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23803639) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 23803639
• Molecular Formula: C30H27N3O5
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.20
• IUPAC Name: methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COC(=O)c1ccc(N2C(=O)CC(N(CCc3c[nH]c4ccccc34)C(=O)c3ccc(C)cc3)C2=O)cc1
• InChI: InChI=1S/C30H27N3O5/c1-19-7-9-20(10-8-19)28(35)32(16-15-22-18-31-25-6-4-3-5-24(22)25)26-17-27(34)33(29(26)36)23-13-11-21(12-14-23)30(37)38-2/h3-14,18,26,31H,15-17H2,1-2H3
• InChIKey: FFVYUPAXIKMDSH-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 99.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23803639) is methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(N(CCc3c[nH]c4ccccc34)C(=O)c3ccc(C)cc3)C2=O)cc1.

What is the InChIKey of methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is FFVYUPAXIKMDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5/c1-19-7-9-20(10-8-19)28(35)32(16-15-22-18-31-25-6-4-3-5-24(22)25)26-17-27(34)33(29(26)36)23-13-11-21(12-14-23)30(37)38-2/h3-14,18,26,31H,15-17H2,1-2H3.

What are the key properties of methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 509.56 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[2-(1H-indol-3-yl)ethyl-(4-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23803639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).