[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate

C27H27NO4 — CID 2417890

About [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate (PubChem CID 2417890) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate.

Molecular Properties

• Compound Name: [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
• PubChem CID: 2417890
• Molecular Formula: C27H27NO4
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.19
• IUPAC Name: [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
• SMILES: CN1/C(=C/C(=O)COC(=O)Cc2coc3cc4c(cc23)CCC4)C(C)(C)c2ccccc21
• InChI: InChI=1S/C27H27NO4/c1-27(2)22-9-4-5-10-23(22)28(3)25(27)14-20(29)16-32-26(30)13-19-15-31-24-12-18-8-6-7-17(18)11-21(19)24/h4-5,9-12,14-15H,6-8,13,16H2,1-3H3/b25-14+
• InChIKey: KJZJWPDQTTVAFM-AFUMVMLFSA-N
• XLogP: 4.89
• TPSA: 59.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate?

The IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate (CID 2417890) is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate.

What is the SMILES notation for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate?

The canonical SMILES for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate is CN1/C(=C/C(=O)COC(=O)Cc2coc3cc4c(cc23)CCC4)C(C)(C)c2ccccc21.

What is the InChIKey of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate?

The InChIKey is KJZJWPDQTTVAFM-AFUMVMLFSA-N. The full InChI is InChI=1S/C27H27NO4/c1-27(2)22-9-4-5-10-23(22)28(3)25(27)14-20(29)16-32-26(30)13-19-15-31-24-12-18-8-6-7-17(18)11-21(19)24/h4-5,9-12,14-15H,6-8,13,16H2,1-3H3/b25-14+.

What are the key properties of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate?

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate has a molecular weight of 429.52 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate is sourced from PubChem (CID 2417890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).