N-[2-(1H-indol-3-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide

C26H28IN3O3 — CID 23773037

About N-[2-(1H-indol-3-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide

N-[2-(1H-indol-3-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide (PubChem CID 23773037) has the molecular formula C26H28IN3O3 and a molecular weight of 557.43 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[2-(1H-indol-3-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide
• PubChem CID: 23773037
• Molecular Formula: C26H28IN3O3
• Molecular Weight: 557.43 g/mol
• Exact Mass: 557.12
• IUPAC Name: N-[2-(1H-indol-3-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)N(CCc1c[nH]c2ccccc12)C1CC(=O)N(c2ccc(I)cc2)C1=O
• InChI: InChI=1S/C26H28IN3O3/c1-26(2,3)15-24(32)29(13-12-17-16-28-21-7-5-4-6-20(17)21)22-14-23(31)30(25(22)33)19-10-8-18(27)9-11-19/h4-11,16,22,28H,12-15H2,1-3H3
• InChIKey: FOOTUTZHBAGJKN-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 73.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.43
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide?

The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide (CID 23773037) is N-[2-(1H-indol-3-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)N(CCc1c[nH]c2ccccc12)C1CC(=O)N(c2ccc(I)cc2)C1=O.

What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide?

The InChIKey is FOOTUTZHBAGJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28IN3O3/c1-26(2,3)15-24(32)29(13-12-17-16-28-21-7-5-4-6-20(17)21)22-14-23(31)30(25(22)33)19-10-8-18(27)9-11-19/h4-11,16,22,28H,12-15H2,1-3H3.

What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide?

N-[2-(1H-indol-3-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide has a molecular weight of 557.43 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1H-indol-3-yl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 23773037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).