[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

C28H29N3O3 — CID 23770076

About [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23770076) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
• PubChem CID: 23770076
• Molecular Formula: C28H29N3O3
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.22
• IUPAC Name: [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
• SMILES: CN1CCc2nc3ccccc3c(C(=O)OCC(=O)C=C3N(C)c4ccccc4C3(C)C)c2C1
• InChI: InChI=1S/C28H29N3O3/c1-28(2)21-10-6-8-12-24(21)31(4)25(28)15-18(32)17-34-27(33)26-19-9-5-7-11-22(19)29-23-13-14-30(3)16-20(23)26/h5-12,15H,13-14,16-17H2,1-4H3
• InChIKey: ORDPISYAPKZIPM-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 62.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?

The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23770076) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?

The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is CN1CCc2nc3ccccc3c(C(=O)OCC(=O)C=C3N(C)c4ccccc4C3(C)C)c2C1.

What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?

The InChIKey is ORDPISYAPKZIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-28(2)21-10-6-8-12-24(21)31(4)25(28)15-18(32)17-34-27(33)26-19-9-5-7-11-22(19)29-23-13-14-30(3)16-20(23)26/h5-12,15H,13-14,16-17H2,1-4H3.

What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 4.26, 4 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-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23770076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).