[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C28H23N3O4 — CID 16534722

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 16534722) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 16534722
• Molecular Formula: C28H23N3O4
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.17
• IUPAC Name: [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: Cn1cccc1C(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CC2
• InChI: InChI=1S/C28H23N3O4/c1-31-15-7-12-23(31)27(33)30-24(32)17-35-28(34)25-20-10-5-6-11-22(20)29-26-19(13-14-21(25)26)16-18-8-3-2-4-9-18/h2-12,15-16H,13-14,17H2,1H3,(H,30,32,33)/b19-16+
• InChIKey: BEIPAJOCVRJWLA-KNTRCKAVSA-N
• XLogP: 4.17
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 16534722) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is Cn1cccc1C(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CC2.

What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is BEIPAJOCVRJWLA-KNTRCKAVSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-31-15-7-12-23(31)27(33)30-24(32)17-35-28(34)25-20-10-5-6-11-22(20)29-26-19(13-14-21(25)26)16-18-8-3-2-4-9-18/h2-12,15-16H,13-14,17H2,1H3,(H,30,32,33)/b19-16+.

What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 16534722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).