1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;3-(2-oxobenzo[cd]indol-1-yl)piperidine-2,6-dione

C32H25BrN4O6 — CID 167699772

About 1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;3-(2-oxobenzo[cd]indol-1-yl)piperidine-2,6-dione

1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;3-(2-oxobenzo[cd]indol-1-yl)piperidine-2,6-dione (PubChem CID 167699772) has the molecular formula C32H25BrN4O6 and a molecular weight of 641.48 g/mol. Its IUPAC name is 1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;3-(2-oxobenzo[cd]indol-1-yl)piperidine-2,6-dione.

Molecular Properties

• Compound Name: 1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;3-(2-oxobenzo[cd]indol-1-yl)piperidine-2,6-dione
• PubChem CID: 167699772
• Molecular Formula: C32H25BrN4O6
• Molecular Weight: 641.48 g/mol
• Exact Mass: 640.10
• IUPAC Name: 1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;3-(2-oxobenzo[cd]indol-1-yl)piperidine-2,6-dione
• SMILES: O=C1CCC(Br)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4cccc2c34)C(=O)N1.O=C1Nc2cccc3cccc1c23
• InChI: InChI=1S/C16H12N2O3.C11H7NO.C5H6BrNO2/c19-13-8-7-12(15(20)17-13)18-11-6-2-4-9-3-1-5-10(14(9)11)16(18)21;13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8;6-3-1-2-4(8)7-5(3)9/h1-6,12H,7-8H2,(H,17,19,20);1-6H,(H,12,13);3H,1-2H2,(H,7,8,9)
• InChIKey: YEWBBUZMXDCHCQ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 141.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.48
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;3-(2-oxobenzo[cd]indol-1-yl)piperidine-2,6-dione?

The IUPAC name of 1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;3-(2-oxobenzo[cd]indol-1-yl)piperidine-2,6-dione (CID 167699772) is 1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;3-(2-oxobenzo[cd]indol-1-yl)piperidine-2,6-dione.

What is the SMILES notation for 1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;3-(2-oxobenzo[cd]indol-1-yl)piperidine-2,6-dione?

The canonical SMILES for 1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;3-(2-oxobenzo[cd]indol-1-yl)piperidine-2,6-dione is O=C1CCC(Br)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4cccc2c34)C(=O)N1.O=C1Nc2cccc3cccc1c23.

What is the InChIKey of 1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;3-(2-oxobenzo[cd]indol-1-yl)piperidine-2,6-dione?

The InChIKey is YEWBBUZMXDCHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3.C11H7NO.C5H6BrNO2/c19-13-8-7-12(15(20)17-13)18-11-6-2-4-9-3-1-5-10(14(9)11)16(18)21;13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8;6-3-1-2-4(8)7-5(3)9/h1-6,12H,7-8H2,(H,17,19,20);1-6H,(H,12,13);3H,1-2H2,(H,7,8,9).

What are the key properties of 1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;3-(2-oxobenzo[cd]indol-1-yl)piperidine-2,6-dione?

1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;3-(2-oxobenzo[cd]indol-1-yl)piperidine-2,6-dione has a molecular weight of 641.48 g/mol, XLogP of 4.20, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;3-(2-oxobenzo[cd]indol-1-yl)piperidine-2,6-dione is sourced from PubChem (CID 167699772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).