3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine

C24H18FN5O2 — CID 59803872

About 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine

3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine (PubChem CID 59803872) has the molecular formula C24H18FN5O2 and a molecular weight of 427.44 g/mol. Its IUPAC name is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 59803872
• Molecular Formula: C24H18FN5O2
• Molecular Weight: 427.44 g/mol
• Exact Mass: 427.14
• IUPAC Name: 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine
• SMILES: [C-]#[N+]c1cnc2[nH]cc(Cc3cc(OC)c(OCc4nc5ccccc5[nH]4)cc3F)c2c1
• InChI: InChI=1S/C24H18FN5O2/c1-26-16-9-17-15(11-27-24(17)28-12-16)7-14-8-21(31-2)22(10-18(14)25)32-13-23-29-19-5-3-4-6-20(19)30-23/h3-6,8-12H,7,13H2,2H3,(H,27,28)(H,29,30)
• InChIKey: MIICHJFZIXJVKZ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 80.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.44
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine (CID 59803872) is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine is [C-]#[N+]c1cnc2[nH]cc(Cc3cc(OC)c(OCc4nc5ccccc5[nH]4)cc3F)c2c1.

What is the InChIKey of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is MIICHJFZIXJVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O2/c1-26-16-9-17-15(11-27-24(17)28-12-16)7-14-8-21(31-2)22(10-18(14)25)32-13-23-29-19-5-3-4-6-20(19)30-23/h3-6,8-12H,7,13H2,2H3,(H,27,28)(H,29,30).

What are the key properties of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine?

3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 427.44 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59803872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).