3'-(4-bromobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C32H22BrN3O3 — CID 44664188

About 3'-(4-bromobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

3'-(4-bromobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 44664188) has the molecular formula C32H22BrN3O3 and a molecular weight of 576.45 g/mol. Its IUPAC name is 3'-(4-bromobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: 3'-(4-bromobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 44664188
• Molecular Formula: C32H22BrN3O3
• Molecular Weight: 576.45 g/mol
• Exact Mass: 575.08
• IUPAC Name: 3'-(4-bromobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: O=C(c1ccc(Br)cc1)C1C(C(=O)c2cccnc2)C2(C(=O)Nc3ccccc32)C2c3ccccc3C=CN12
• InChI: InChI=1S/C32H22BrN3O3/c33-22-13-11-20(12-14-22)29(38)27-26(28(37)21-7-5-16-34-18-21)32(24-9-3-4-10-25(24)35-31(32)39)30-23-8-2-1-6-19(23)15-17-36(27)30/h1-18,26-27,30H,(H,35,39)
• InChIKey: HHXFUJSDCGISHF-UHFFFAOYSA-N
• XLogP: 5.83
• 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	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3'-(4-bromobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of 3'-(4-bromobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 44664188) is 3'-(4-bromobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

What is the SMILES notation for 3'-(4-bromobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for 3'-(4-bromobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is O=C(c1ccc(Br)cc1)C1C(C(=O)c2cccnc2)C2(C(=O)Nc3ccccc32)C2c3ccccc3C=CN12.

What is the InChIKey of 3'-(4-bromobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

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

What are the key properties of 3'-(4-bromobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

3'-(4-bromobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 576.45 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(4-bromobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 44664188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).