3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde

C25H18N4O — CID 87576104

About 3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde

3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde (PubChem CID 87576104) has the molecular formula C25H18N4O and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde.

Molecular Properties

• Compound Name: 3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde
• PubChem CID: 87576104
• Molecular Formula: C25H18N4O
• Molecular Weight: 390.45 g/mol
• Exact Mass: 390.15
• IUPAC Name: 3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde
• SMILES: Cc1cccc(-c2cc(-c3cncc(-c4cccc(C=O)c4)c3)c3cc[nH]c3n2)n1
• InChI: InChI=1S/C25H18N4O/c1-16-4-2-7-23(28-16)24-12-22(21-8-9-27-25(21)29-24)20-11-19(13-26-14-20)18-6-3-5-17(10-18)15-30/h2-15H,1H3,(H,27,29)
• InChIKey: MNWWVHCUVDIYQC-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.45
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde?

The IUPAC name of 3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde (CID 87576104) is 3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde.

What is the SMILES notation for 3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde?

The canonical SMILES for 3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde is Cc1cccc(-c2cc(-c3cncc(-c4cccc(C=O)c4)c3)c3cc[nH]c3n2)n1.

What is the InChIKey of 3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde?

The InChIKey is MNWWVHCUVDIYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O/c1-16-4-2-7-23(28-16)24-12-22(21-8-9-27-25(21)29-24)20-11-19(13-26-14-20)18-6-3-5-17(10-18)15-30/h2-15H,1H3,(H,27,29).

What are the key properties of 3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde?

3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde has a molecular weight of 390.45 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[6-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]benzaldehyde is sourced from PubChem (CID 87576104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).