1-(7-hydroxy-4-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

C21H21N8O4+ — CID 70842516

About 1-(7-hydroxy-4-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

1-(7-hydroxy-4-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 70842516) has the molecular formula C21H21N8O4+ and a molecular weight of 449.45 g/mol. Its IUPAC name is 1-(7-hydroxy-4-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(7-hydroxy-4-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 70842516
• Molecular Formula: C21H21N8O4+
• Molecular Weight: 449.45 g/mol
• Exact Mass: 449.17
• IUPAC Name: 1-(7-hydroxy-4-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
• SMILES: COc1cc[n+](O)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)c12
• InChI: InChI=1S/C21H20N8O4/c1-33-16-7-8-28(32)19-17(16)15(13-22-19)18(30)20(31)26-9-11-27(12-10-26)21-23-24-25-29(21)14-5-3-2-4-6-14/h2-8,13,32H,9-12H2,1H3/p+1
• InChIKey: SCICZUNLPRSQRA-UHFFFAOYSA-O
• XLogP: 0.21
• TPSA: 133.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.45
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-(7-hydroxy-4-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-(7-hydroxy-4-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (CID 70842516) is 1-(7-hydroxy-4-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(7-hydroxy-4-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-(7-hydroxy-4-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is COc1cc[n+](O)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)c12.

What is the InChIKey of 1-(7-hydroxy-4-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is SCICZUNLPRSQRA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N8O4/c1-33-16-7-8-28(32)19-17(16)15(13-22-19)18(30)20(31)26-9-11-27(12-10-26)21-23-24-25-29(21)14-5-3-2-4-6-14/h2-8,13,32H,9-12H2,1H3/p+1.

What are the key properties of 1-(7-hydroxy-4-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

1-(7-hydroxy-4-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 449.45 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-hydroxy-4-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 70842516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).