1-(2,3-dihydroindol-1-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butane-1,3-dione

C23H25N3O3 — CID 3769419

About 1-(2,3-dihydroindol-1-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butane-1,3-dione

1-(2,3-dihydroindol-1-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butane-1,3-dione (PubChem CID 3769419) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butane-1,3-dione.

Molecular Properties

• Compound Name: 1-(2,3-dihydroindol-1-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butane-1,3-dione
• PubChem CID: 3769419
• Molecular Formula: C23H25N3O3
• Molecular Weight: 391.47 g/mol
• Exact Mass: 391.19
• IUPAC Name: 1-(2,3-dihydroindol-1-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butane-1,3-dione
• SMILES: O=C(CC(=O)N1CCc2ccccc21)CN1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C23H25N3O3/c27-19(11-23(29)25-9-8-17-4-1-2-5-20(17)25)15-24-12-16-10-18(14-24)21-6-3-7-22(28)26(21)13-16/h1-7,16,18H,8-15H2
• InChIKey: MHEZUXRTECLPLT-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.47
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butane-1,3-dione?

The IUPAC name of 1-(2,3-dihydroindol-1-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butane-1,3-dione (CID 3769419) is 1-(2,3-dihydroindol-1-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butane-1,3-dione.

What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butane-1,3-dione?

The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butane-1,3-dione is O=C(CC(=O)N1CCc2ccccc21)CN1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butane-1,3-dione?

The InChIKey is MHEZUXRTECLPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c27-19(11-23(29)25-9-8-17-4-1-2-5-20(17)25)15-24-12-16-10-18(14-24)21-6-3-7-22(28)26(21)13-16/h1-7,16,18H,8-15H2.

What are the key properties of 1-(2,3-dihydroindol-1-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butane-1,3-dione?

1-(2,3-dihydroindol-1-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butane-1,3-dione has a molecular weight of 391.47 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydroindol-1-yl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butane-1,3-dione is sourced from PubChem (CID 3769419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).