1-acetyl-7H-pyrrolo[2,3-b]pyridin-6-one;7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium;bis(6-methyl-1H-pyrrolo[2,3-b]pyridine);1-(6-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone

C42H41N10O4+ — CID 159577720

About 1-acetyl-7H-pyrrolo[2,3-b]pyridin-6-one;7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium;bis(6-methyl-1H-pyrrolo[2,3-b]pyridine);1-(6-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone

1-acetyl-7H-pyrrolo[2,3-b]pyridin-6-one;7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium;bis(6-methyl-1H-pyrrolo[2,3-b]pyridine);1-(6-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone (PubChem CID 159577720) has the molecular formula C42H41N10O4+ and a molecular weight of 749.86 g/mol. Its IUPAC name is 1-acetyl-7H-pyrrolo[2,3-b]pyridin-6-one;7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium;bis(6-methyl-1H-pyrrolo[2,3-b]pyridine);1-(6-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-acetyl-7H-pyrrolo[2,3-b]pyridin-6-one;7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium;bis(6-methyl-1H-pyrrolo[2,3-b]pyridine);1-(6-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone
• PubChem CID: 159577720
• Molecular Formula: C42H41N10O4+
• Molecular Weight: 749.86 g/mol
• Exact Mass: 749.33
• IUPAC Name: 1-acetyl-7H-pyrrolo[2,3-b]pyridin-6-one;7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium;bis(6-methyl-1H-pyrrolo[2,3-b]pyridine);1-(6-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone
• SMILES: CC(=O)n1ccc2ccc(=O)[nH]c21.CC(=O)n1ccc2ccc(C)nc21.Cc1ccc2cc[nH]c2n1.Cc1ccc2cc[nH]c2n1.O[n+]1cccc2cc[nH]c21
• InChI: InChI=1S/C10H10N2O.C9H8N2O2.2C8H8N2.C7H6N2O/c1-7-3-4-9-5-6-12(8(2)13)10(9)11-7;1-6(12)11-5-4-7-2-3-8(13)10-9(7)11;2*1-6-2-3-7-4-5-9-8(7)10-6;10-9-5-1-2-6-3-4-8-7(6)9/h3-6H,1-2H3;2-5H,1H3,(H,10,13);2*2-5H,1H3,(H,9,10);1-5,10H/p+1
• InChIKey: LNBKITSHUZWBFC-UHFFFAOYSA-O
• XLogP: 7.43
• TPSA: 187.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.86
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-7H-pyrrolo[2,3-b]pyridin-6-one;7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium;bis(6-methyl-1H-pyrrolo[2,3-b]pyridine);1-(6-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone?

The IUPAC name of 1-acetyl-7H-pyrrolo[2,3-b]pyridin-6-one;7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium;bis(6-methyl-1H-pyrrolo[2,3-b]pyridine);1-(6-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone (CID 159577720) is 1-acetyl-7H-pyrrolo[2,3-b]pyridin-6-one;7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium;bis(6-methyl-1H-pyrrolo[2,3-b]pyridine);1-(6-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone.

What is the SMILES notation for 1-acetyl-7H-pyrrolo[2,3-b]pyridin-6-one;7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium;bis(6-methyl-1H-pyrrolo[2,3-b]pyridine);1-(6-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone?

The canonical SMILES for 1-acetyl-7H-pyrrolo[2,3-b]pyridin-6-one;7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium;bis(6-methyl-1H-pyrrolo[2,3-b]pyridine);1-(6-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone is CC(=O)n1ccc2ccc(=O)[nH]c21.CC(=O)n1ccc2ccc(C)nc21.Cc1ccc2cc[nH]c2n1.Cc1ccc2cc[nH]c2n1.O[n+]1cccc2cc[nH]c21.

What is the InChIKey of 1-acetyl-7H-pyrrolo[2,3-b]pyridin-6-one;7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium;bis(6-methyl-1H-pyrrolo[2,3-b]pyridine);1-(6-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone?

The InChIKey is LNBKITSHUZWBFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10N2O.C9H8N2O2.2C8H8N2.C7H6N2O/c1-7-3-4-9-5-6-12(8(2)13)10(9)11-7;1-6(12)11-5-4-7-2-3-8(13)10-9(7)11;2*1-6-2-3-7-4-5-9-8(7)10-6;10-9-5-1-2-6-3-4-8-7(6)9/h3-6H,1-2H3;2-5H,1H3,(H,10,13);2*2-5H,1H3,(H,9,10);1-5,10H/p+1.

What are the key properties of 1-acetyl-7H-pyrrolo[2,3-b]pyridin-6-one;7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium;bis(6-methyl-1H-pyrrolo[2,3-b]pyridine);1-(6-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone?

1-acetyl-7H-pyrrolo[2,3-b]pyridin-6-one;7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium;bis(6-methyl-1H-pyrrolo[2,3-b]pyridine);1-(6-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone has a molecular weight of 749.86 g/mol, XLogP of 7.43, 0 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-7H-pyrrolo[2,3-b]pyridin-6-one;7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium;bis(6-methyl-1H-pyrrolo[2,3-b]pyridine);1-(6-methylpyrrolo[2,3-b]pyridin-1-yl)ethanone is sourced from PubChem (CID 159577720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).