3-[C-methyl-N-[(Z)-1-phenylprop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C₁₉H₁₆N₄ — CID 167071765

About 3-[C-methyl-N-[(Z)-1-phenylprop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

3-[C-methyl-N-[(Z)-1-phenylprop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 167071765) has the molecular formula C₁₉H₁₆N₄ and a molecular weight of 300.37 g/mol. Its IUPAC name is 3-[C-methyl-N-[(Z)-1-phenylprop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[C-methyl-N-[(Z)-1-phenylprop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 167071765
• Molecular Formula: C₁₉H₁₆N₄
• Molecular Weight: 300.37 g/mol
• Exact Mass: 300.14
• IUPAC Name: 3-[C-methyl-N-[(Z)-1-phenylprop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: C/C=C(\N=C(/C)c1c[nH]c2ncc(C#N)cc12)c1ccccc1
• InChI: InChI=1S/C19H16N4/c1-3-18(15-7-5-4-6-8-15)23-13(2)17-12-22-19-16(17)9-14(10-20)11-21-19/h3-9,11-12H,1-2H3,(H,21,22)/b18-3-,23-13+
• InChIKey: ZVLCAZLGWAEPBG-QQRFUDFTSA-N
• XLogP: 4.30
• TPSA: 64.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.37
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[C-methyl-N-[(Z)-1-phenylprop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of 3-[C-methyl-N-[(Z)-1-phenylprop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 167071765) is 3-[C-methyl-N-[(Z)-1-phenylprop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

What is the SMILES notation for 3-[C-methyl-N-[(Z)-1-phenylprop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The canonical SMILES for 3-[C-methyl-N-[(Z)-1-phenylprop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is C/C=C(\N=C(/C)c1c[nH]c2ncc(C#N)cc12)c1ccccc1.

What is the InChIKey of 3-[C-methyl-N-[(Z)-1-phenylprop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The InChIKey is ZVLCAZLGWAEPBG-QQRFUDFTSA-N. The full InChI is InChI=1S/C19H16N4/c1-3-18(15-7-5-4-6-8-15)23-13(2)17-12-22-19-16(17)9-14(10-20)11-21-19/h3-9,11-12H,1-2H3,(H,21,22)/b18-3-,23-13+.

What are the key properties of 3-[C-methyl-N-[(Z)-1-phenylprop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

3-[C-methyl-N-[(Z)-1-phenylprop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 300.37 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[C-methyl-N-[(Z)-1-phenylprop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 167071765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167071765 — identifiers, structure, computed properties (public domain)

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