4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile

C₂₄H₂₄N₆O — CID 145005607

About 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile

4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile (PubChem CID 145005607) has the molecular formula C₂₄H₂₄N₆O and a molecular weight of 412.50 g/mol. Its IUPAC name is 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile
• PubChem CID: 145005607
• Molecular Formula: C₂₄H₂₄N₆O
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.20
• IUPAC Name: 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile
• SMILES: [H]/N=C/C(=C\N)c1ccc2c(ccn2CC2CC(C)N(C(=O)c3ccc(C#N)cc3)C2)n1
• InChI: InChI=1S/C24H24N6O/c1-16-10-18(15-30(16)24(31)19-4-2-17(11-25)3-5-19)14-29-9-8-22-23(29)7-6-21(28-22)20(12-26)13-27/h2-9,12-13,16,18,26H,10,14-15,27H2,1H3/b20-13+,26-12+
• InChIKey: FKSHSPLBOVKEKG-MVLQNQASSA-N
• XLogP: 3.41
• TPSA: 111.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.50
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile?

The IUPAC name of 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile (CID 145005607) is 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile.

What is the SMILES notation for 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile?

The canonical SMILES for 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile is [H]/N=C/C(=C\N)c1ccc2c(ccn2CC2CC(C)N(C(=O)c3ccc(C#N)cc3)C2)n1.

What is the InChIKey of 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile?

The InChIKey is FKSHSPLBOVKEKG-MVLQNQASSA-N. The full InChI is InChI=1S/C24H24N6O/c1-16-10-18(15-30(16)24(31)19-4-2-17(11-25)3-5-19)14-29-9-8-22-23(29)7-6-21(28-22)20(12-26)13-27/h2-9,12-13,16,18,26H,10,14-15,27H2,1H3/b20-13+,26-12+.

What are the key properties of 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile?

4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 412.50 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 145005607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145005607 — identifiers, structure, computed properties (public domain)

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