[2-(1H-indol-3-yl)-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C31H24N2O3 — CID 4206386

About [2-(1H-indol-3-yl)-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-(1H-indol-3-yl)-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 4206386) has the molecular formula C31H24N2O3 and a molecular weight of 472.54 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-(1H-indol-3-yl)-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 4206386
• Molecular Formula: C31H24N2O3
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.18
• IUPAC Name: [2-(1H-indol-3-yl)-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: Cc1ccc(C=C2CCc3c2nc2ccccc2c3C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C31H24N2O3/c1-19-10-12-20(13-11-19)16-21-14-15-24-29(23-7-3-5-9-27(23)33-30(21)24)31(35)36-18-28(34)25-17-32-26-8-4-2-6-22(25)26/h2-13,16-17,32H,14-15,18H2,1H3
• InChIKey: BQNHGAFFHPFINP-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 4206386) is [2-(1H-indol-3-yl)-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is Cc1ccc(C=C2CCc3c2nc2ccccc2c3C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1.

What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is BQNHGAFFHPFINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O3/c1-19-10-12-20(13-11-19)16-21-14-15-24-29(23-7-3-5-9-27(23)33-30(21)24)31(35)36-18-28(34)25-17-32-26-8-4-2-6-22(25)26/h2-13,16-17,32H,14-15,18H2,1H3.

What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[2-(1H-indol-3-yl)-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1H-indol-3-yl)-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 4206386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).