2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde

C₂₁H₂₀N₄O₂ — CID 172766123

About 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde

2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde (PubChem CID 172766123) has the molecular formula C₂₁H₂₀N₄O₂ and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde
• PubChem CID: 172766123
• Molecular Formula: C₂₁H₂₀N₄O₂
• Molecular Weight: 360.42 g/mol
• Exact Mass: 360.16
• IUPAC Name: 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde
• SMILES: COc1ccc2cc(-c3nc4cc(C=O)ccc4n3C)n(CC3CC3)c2n1
• InChI: InChI=1S/C21H20N4O2/c1-24-17-7-5-14(12-26)9-16(17)22-21(24)18-10-15-6-8-19(27-2)23-20(15)25(18)11-13-3-4-13/h5-10,12-13H,3-4,11H2,1-2H3
• InChIKey: MIJVDPNZMFXGKX-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 61.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.42
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde?

The IUPAC name of 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde (CID 172766123) is 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde.

What is the SMILES notation for 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde?

The canonical SMILES for 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde is COc1ccc2cc(-c3nc4cc(C=O)ccc4n3C)n(CC3CC3)c2n1.

What is the InChIKey of 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde?

The InChIKey is MIJVDPNZMFXGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-24-17-7-5-14(12-26)9-16(17)22-21(24)18-10-15-6-8-19(27-2)23-20(15)25(18)11-13-3-4-13/h5-10,12-13H,3-4,11H2,1-2H3.

What are the key properties of 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde?

2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde has a molecular weight of 360.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde is sourced from PubChem (CID 172766123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172766123 — identifiers, structure, computed properties (public domain)

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