(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide

C₂₂H₁₈N₄O — CID 155529891

About (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide

(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 155529891) has the molecular formula C₂₂H₁₈N₄O and a molecular weight of 354.41 g/mol. Its IUPAC name is (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide
• PubChem CID: 155529891
• Molecular Formula: C₂₂H₁₈N₄O
• Molecular Weight: 354.41 g/mol
• Exact Mass: 354.15
• IUPAC Name: (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide
• SMILES: O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccncc1
• InChI: InChI=1S/C22H18N4O/c27-21(24-13-16-8-10-23-11-9-16)7-6-17-12-19-20(15-26-22(19)25-14-17)18-4-2-1-3-5-18/h1-12,14-15H,13H2,(H,24,27)(H,25,26)/b7-6+
• InChIKey: VHADHKREVMSHCI-VOTSOKGWSA-N
• XLogP: 3.95
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.41
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 155529891) is (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide is O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccncc1.

What is the InChIKey of (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide?

The InChIKey is VHADHKREVMSHCI-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H18N4O/c27-21(24-13-16-8-10-23-11-9-16)7-6-17-12-19-20(15-26-22(19)25-14-17)18-4-2-1-3-5-18/h1-12,14-15H,13H2,(H,24,27)(H,25,26)/b7-6+.

What are the key properties of (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide?

(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 354.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 155529891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155529891 — identifiers, structure, computed properties (public domain)

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