[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C28H30N2O5 — CID 3472051

About [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 3472051) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

• Compound Name: [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
• PubChem CID: 3472051
• Molecular Formula: C28H30N2O5
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.22
• IUPAC Name: [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
• SMILES: CC(C)CC(C(=O)OCC(=O)C=C1N(C)c2ccccc2C1(C)C)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C28H30N2O5/c1-17(2)14-23(30-25(32)19-10-6-7-11-20(19)26(30)33)27(34)35-16-18(31)15-24-28(3,4)21-12-8-9-13-22(21)29(24)5/h6-13,15,17,23H,14,16H2,1-5H3
• InChIKey: JFLXQYQMRDGKRG-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?

The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 3472051) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?

The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)OCC(=O)C=C1N(C)c2ccccc2C1(C)C)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?

The InChIKey is JFLXQYQMRDGKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-17(2)14-23(30-25(32)19-10-6-7-11-20(19)26(30)33)27(34)35-16-18(31)15-24-28(3,4)21-12-8-9-13-22(21)29(24)5/h6-13,15,17,23H,14,16H2,1-5H3.

What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 474.56 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 3472051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).