1-[7-(1-benzofuran-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

C28H23N5O5 — CID 15958765

About 1-[7-(1-benzofuran-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

1-[7-(1-benzofuran-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 15958765) has the molecular formula C28H23N5O5 and a molecular weight of 509.52 g/mol. Its IUPAC name is 1-[7-(1-benzofuran-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[7-(1-benzofuran-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 15958765
• Molecular Formula: C28H23N5O5
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.17
• IUPAC Name: 1-[7-(1-benzofuran-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
• SMILES: COc1cnc(-c2cc3ccccc3o2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccn4)CC3)c12
• InChI: InChI=1S/C28H23N5O5/c1-37-22-16-31-24(21-14-17-6-2-3-8-20(17)38-21)25-23(22)18(15-30-25)26(34)28(36)33-12-10-32(11-13-33)27(35)19-7-4-5-9-29-19/h2-9,14-16,30H,10-13H2,1H3
• InChIKey: DVEVGCZRYZCJIK-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 121.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-benzofuran-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[7-(1-benzofuran-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 15958765) is 1-[7-(1-benzofuran-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[7-(1-benzofuran-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[7-(1-benzofuran-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is COc1cnc(-c2cc3ccccc3o2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccn4)CC3)c12.

What is the InChIKey of 1-[7-(1-benzofuran-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is DVEVGCZRYZCJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O5/c1-37-22-16-31-24(21-14-17-6-2-3-8-20(17)38-21)25-23(22)18(15-30-25)26(34)28(36)33-12-10-32(11-13-33)27(35)19-7-4-5-9-29-19/h2-9,14-16,30H,10-13H2,1H3.

What are the key properties of 1-[7-(1-benzofuran-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?

1-[7-(1-benzofuran-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 509.52 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(1-benzofuran-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 15958765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).