3-[1-(2-hydroxyethyl)indol-3-yl]-4-(1-quinolin-3-ylindol-3-yl)pyrrole-2,5-dione;methyl 2-oxo-2-(1-quinolin-3-ylindol-3-yl)acetate

C51H36N6O6 — CID 157439024

About 3-[1-(2-hydroxyethyl)indol-3-yl]-4-(1-quinolin-3-ylindol-3-yl)pyrrole-2,5-dione;methyl 2-oxo-2-(1-quinolin-3-ylindol-3-yl)acetate

3-[1-(2-hydroxyethyl)indol-3-yl]-4-(1-quinolin-3-ylindol-3-yl)pyrrole-2,5-dione;methyl 2-oxo-2-(1-quinolin-3-ylindol-3-yl)acetate (PubChem CID 157439024) has the molecular formula C51H36N6O6 and a molecular weight of 828.89 g/mol. Its IUPAC name is 3-[1-(2-hydroxyethyl)indol-3-yl]-4-(1-quinolin-3-ylindol-3-yl)pyrrole-2,5-dione;methyl 2-oxo-2-(1-quinolin-3-ylindol-3-yl)acetate.

Molecular Properties

• Compound Name: 3-[1-(2-hydroxyethyl)indol-3-yl]-4-(1-quinolin-3-ylindol-3-yl)pyrrole-2,5-dione;methyl 2-oxo-2-(1-quinolin-3-ylindol-3-yl)acetate
• PubChem CID: 157439024
• Molecular Formula: C51H36N6O6
• Molecular Weight: 828.89 g/mol
• Exact Mass: 828.27
• IUPAC Name: 3-[1-(2-hydroxyethyl)indol-3-yl]-4-(1-quinolin-3-ylindol-3-yl)pyrrole-2,5-dione;methyl 2-oxo-2-(1-quinolin-3-ylindol-3-yl)acetate
• SMILES: COC(=O)C(=O)c1cn(-c2cnc3ccccc3c2)c2ccccc12.O=C1NC(=O)C(c2cn(-c3cnc4ccccc4c3)c3ccccc23)=C1c1cn(CCO)c2ccccc12
• InChI: InChI=1S/C31H22N4O3.C20H14N2O3/c36-14-13-34-17-23(21-8-2-5-11-26(21)34)28-29(31(38)33-30(28)37)24-18-35(27-12-6-3-9-22(24)27)20-15-19-7-1-4-10-25(19)32-16-20;1-25-20(24)19(23)16-12-22(18-9-5-3-7-15(16)18)14-10-13-6-2-4-8-17(13)21-11-14/h1-12,15-18,36H,13-14H2,(H,33,37,38);2-12H,1H3
• InChIKey: BRLGKBBIUFMIAT-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 150.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.89
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxyethyl)indol-3-yl]-4-(1-quinolin-3-ylindol-3-yl)pyrrole-2,5-dione;methyl 2-oxo-2-(1-quinolin-3-ylindol-3-yl)acetate?

The IUPAC name of 3-[1-(2-hydroxyethyl)indol-3-yl]-4-(1-quinolin-3-ylindol-3-yl)pyrrole-2,5-dione;methyl 2-oxo-2-(1-quinolin-3-ylindol-3-yl)acetate (CID 157439024) is 3-[1-(2-hydroxyethyl)indol-3-yl]-4-(1-quinolin-3-ylindol-3-yl)pyrrole-2,5-dione;methyl 2-oxo-2-(1-quinolin-3-ylindol-3-yl)acetate.

What is the SMILES notation for 3-[1-(2-hydroxyethyl)indol-3-yl]-4-(1-quinolin-3-ylindol-3-yl)pyrrole-2,5-dione;methyl 2-oxo-2-(1-quinolin-3-ylindol-3-yl)acetate?

The canonical SMILES for 3-[1-(2-hydroxyethyl)indol-3-yl]-4-(1-quinolin-3-ylindol-3-yl)pyrrole-2,5-dione;methyl 2-oxo-2-(1-quinolin-3-ylindol-3-yl)acetate is COC(=O)C(=O)c1cn(-c2cnc3ccccc3c2)c2ccccc12.O=C1NC(=O)C(c2cn(-c3cnc4ccccc4c3)c3ccccc23)=C1c1cn(CCO)c2ccccc12.

What is the InChIKey of 3-[1-(2-hydroxyethyl)indol-3-yl]-4-(1-quinolin-3-ylindol-3-yl)pyrrole-2,5-dione;methyl 2-oxo-2-(1-quinolin-3-ylindol-3-yl)acetate?

The InChIKey is BRLGKBBIUFMIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O3.C20H14N2O3/c36-14-13-34-17-23(21-8-2-5-11-26(21)34)28-29(31(38)33-30(28)37)24-18-35(27-12-6-3-9-22(24)27)20-15-19-7-1-4-10-25(19)32-16-20;1-25-20(24)19(23)16-12-22(18-9-5-3-7-15(16)18)14-10-13-6-2-4-8-17(13)21-11-14/h1-12,15-18,36H,13-14H2,(H,33,37,38);2-12H,1H3.

What are the key properties of 3-[1-(2-hydroxyethyl)indol-3-yl]-4-(1-quinolin-3-ylindol-3-yl)pyrrole-2,5-dione;methyl 2-oxo-2-(1-quinolin-3-ylindol-3-yl)acetate?

3-[1-(2-hydroxyethyl)indol-3-yl]-4-(1-quinolin-3-ylindol-3-yl)pyrrole-2,5-dione;methyl 2-oxo-2-(1-quinolin-3-ylindol-3-yl)acetate has a molecular weight of 828.89 g/mol, XLogP of 8.23, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-hydroxyethyl)indol-3-yl]-4-(1-quinolin-3-ylindol-3-yl)pyrrole-2,5-dione;methyl 2-oxo-2-(1-quinolin-3-ylindol-3-yl)acetate is sourced from PubChem (CID 157439024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).