1'-(4-bromobenzoyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C32H22BrN3O3 — CID 75120821

About 1'-(4-bromobenzoyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

1'-(4-bromobenzoyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 75120821) has the molecular formula C32H22BrN3O3 and a molecular weight of 576.45 g/mol. Its IUPAC name is 1'-(4-bromobenzoyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: 1'-(4-bromobenzoyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 75120821
• Molecular Formula: C32H22BrN3O3
• Molecular Weight: 576.45 g/mol
• Exact Mass: 575.08
• IUPAC Name: 1'-(4-bromobenzoyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: O=C(c1ccncc1)C1C2C=Cc3ccccc3N2C(C(=O)c2ccc(Br)cc2)C12C(=O)Nc1ccccc12
• InChI: InChI=1S/C32H22BrN3O3/c33-22-12-9-20(10-13-22)29(38)30-32(23-6-2-3-7-24(23)35-31(32)39)27(28(37)21-15-17-34-18-16-21)26-14-11-19-5-1-4-8-25(19)36(26)30/h1-18,26-27,30H,(H,35,39)
• InChIKey: DFKSMMSZMOPFCG-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.45
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-(4-bromobenzoyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of 1'-(4-bromobenzoyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 75120821) is 1'-(4-bromobenzoyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for 1'-(4-bromobenzoyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for 1'-(4-bromobenzoyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is O=C(c1ccncc1)C1C2C=Cc3ccccc3N2C(C(=O)c2ccc(Br)cc2)C12C(=O)Nc1ccccc12.

What is the InChIKey of 1'-(4-bromobenzoyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is DFKSMMSZMOPFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BrN3O3/c33-22-12-9-20(10-13-22)29(38)30-32(23-6-2-3-7-24(23)35-31(32)39)27(28(37)21-15-17-34-18-16-21)26-14-11-19-5-1-4-8-25(19)36(26)30/h1-18,26-27,30H,(H,35,39).

What are the key properties of 1'-(4-bromobenzoyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

1'-(4-bromobenzoyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 576.45 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(4-bromobenzoyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 75120821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).