1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one

C27H23FN4O2 — CID 74402306

About 1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one

1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one (PubChem CID 74402306) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one
• PubChem CID: 74402306
• Molecular Formula: C27H23FN4O2
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.18
• IUPAC Name: 1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one
• SMILES: COc1cc(C=C2C(=O)N(C(C)c3ccc(F)cc3)c3ncccc32)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H23FN4O2/c1-17-15-31(16-30-17)24-11-6-19(14-25(24)34-3)13-23-22-5-4-12-29-26(22)32(27(23)33)18(2)20-7-9-21(28)10-8-20/h4-16,18H,1-3H3
• InChIKey: BUQJHFBHVLSSOT-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one?

The IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one (CID 74402306) is 1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one.

What is the SMILES notation for 1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one?

The canonical SMILES for 1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one is COc1cc(C=C2C(=O)N(C(C)c3ccc(F)cc3)c3ncccc32)ccc1-n1cnc(C)c1.

What is the InChIKey of 1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one?

The InChIKey is BUQJHFBHVLSSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2/c1-17-15-31(16-30-17)24-11-6-19(14-25(24)34-3)13-23-22-5-4-12-29-26(22)32(27(23)33)18(2)20-7-9-21(28)10-8-20/h4-16,18H,1-3H3.

What are the key properties of 1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one?

1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 454.51 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 74402306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).