1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone

C21H17N3O4 — CID 161261776

About 1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone

1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone (PubChem CID 161261776) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone
• PubChem CID: 161261776
• Molecular Formula: C21H17N3O4
• Molecular Weight: 375.38 g/mol
• Exact Mass: 375.12
• IUPAC Name: 1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone
• SMILES: COc1ccc(Nc2oc(C=C3C=Nc4ncccc43)c(O)c2C(C)=O)cc1
• InChI: InChI=1S/C21H17N3O4/c1-12(25)18-19(26)17(10-13-11-23-20-16(13)4-3-9-22-20)28-21(18)24-14-5-7-15(27-2)8-6-14/h3-11,24,26H,1-2H3
• InChIKey: XXJGPWHXODEZRZ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 96.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.38
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone?

The IUPAC name of 1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone (CID 161261776) is 1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone.

What is the SMILES notation for 1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone?

The canonical SMILES for 1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone is COc1ccc(Nc2oc(C=C3C=Nc4ncccc43)c(O)c2C(C)=O)cc1.

What is the InChIKey of 1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone?

The InChIKey is XXJGPWHXODEZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-12(25)18-19(26)17(10-13-11-23-20-16(13)4-3-9-22-20)28-21(18)24-14-5-7-15(27-2)8-6-14/h3-11,24,26H,1-2H3.

What are the key properties of 1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone?

1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone has a molecular weight of 375.38 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone is sourced from PubChem (CID 161261776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).