[2-(1H-indol-3-yl)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C28H20N2O3S — CID 98409433

About [2-(1H-indol-3-yl)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-(1H-indol-3-yl)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 98409433) has the molecular formula C28H20N2O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-(1H-indol-3-yl)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 98409433
• Molecular Formula: C28H20N2O3S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.12
• IUPAC Name: [2-(1H-indol-3-yl)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: O=C(OCC(=O)c1c[nH]c2ccccc12)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2
• InChI: InChI=1S/C28H20N2O3S/c31-25(22-15-29-23-9-3-1-7-19(22)23)16-33-28(32)26-20-8-2-4-10-24(20)30-27-17(11-12-21(26)27)14-18-6-5-13-34-18/h1-10,13-15,29H,11-12,16H2/b17-14-
• InChIKey: CRNNRWVMHYTFEX-VKAVYKQESA-N
• XLogP: 6.30
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 98409433) is [2-(1H-indol-3-yl)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

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

The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is O=C(OCC(=O)c1c[nH]c2ccccc12)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2.

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

The InChIKey is CRNNRWVMHYTFEX-VKAVYKQESA-N. The full InChI is InChI=1S/C28H20N2O3S/c31-25(22-15-29-23-9-3-1-7-19(22)23)16-33-28(32)26-20-8-2-4-10-24(20)30-27-17(11-12-21(26)27)14-18-6-5-13-34-18/h1-10,13-15,29H,11-12,16H2/b17-14-.

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

[2-(1H-indol-3-yl)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 464.55 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1H-indol-3-yl)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 98409433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).