2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine

C28H27N5 — CID 145251939

About 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine

2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 145251939) has the molecular formula C28H27N5 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 145251939
• Molecular Formula: C28H27N5
• Molecular Weight: 433.56 g/mol
• Exact Mass: 433.23
• IUPAC Name: 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
• SMILES: C=C/C(C)=C\C(=C/C)\C(C)=C\C=c1\[nH]nc(-c2cc3c(-c4ccncc4)ccnc3[nH]2)c1=C
• InChI: InChI=1S/C28H27N5/c1-6-18(3)16-21(7-2)19(4)8-9-25-20(5)27(33-32-25)26-17-24-23(12-15-30-28(24)31-26)22-10-13-29-14-11-22/h6-17,32H,1,5H2,2-4H3,(H,30,31)/b18-16-,19-8+,21-7+,25-9+
• InChIKey: ODIDITKXRPMCOA-RLDHZIALSA-N
• XLogP: 5.23
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.56
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine (CID 145251939) is 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine is C=C/C(C)=C\C(=C/C)\C(C)=C\C=c1\[nH]nc(-c2cc3c(-c4ccncc4)ccnc3[nH]2)c1=C.

What is the InChIKey of 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is ODIDITKXRPMCOA-RLDHZIALSA-N. The full InChI is InChI=1S/C28H27N5/c1-6-18(3)16-21(7-2)19(4)8-9-25-20(5)27(33-32-25)26-17-24-23(12-15-30-28(24)31-26)22-10-13-29-14-11-22/h6-17,32H,1,5H2,2-4H3,(H,30,31)/b18-16-,19-8+,21-7+,25-9+.

What are the key properties of 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine?

2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 433.56 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 145251939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).