4-hydroxy-2-[2-methyl-4-(pyridin-3-ylmethoxy)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid

C26H20N4O5 — CID 173476449

About 4-hydroxy-2-[2-methyl-4-(pyridin-3-ylmethoxy)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid

4-hydroxy-2-[2-methyl-4-(pyridin-3-ylmethoxy)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid (PubChem CID 173476449) has the molecular formula C26H20N4O5 and a molecular weight of 468.47 g/mol. Its IUPAC name is 4-hydroxy-2-[2-methyl-4-(pyridin-3-ylmethoxy)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-hydroxy-2-[2-methyl-4-(pyridin-3-ylmethoxy)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
• PubChem CID: 173476449
• Molecular Formula: C26H20N4O5
• Molecular Weight: 468.47 g/mol
• Exact Mass: 468.14
• IUPAC Name: 4-hydroxy-2-[2-methyl-4-(pyridin-3-ylmethoxy)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
• SMILES: Cc1cc(OCc2cccnc2)ccc1Nc1oc(C=C2C=Nc3ncccc32)c(O)c1C(=O)O
• InChI: InChI=1S/C26H20N4O5/c1-15-10-18(34-14-16-4-2-8-27-12-16)6-7-20(15)30-25-22(26(32)33)23(31)21(35-25)11-17-13-29-24-19(17)5-3-9-28-24/h2-13,30-31H,14H2,1H3,(H,32,33)
• InChIKey: HKZVSPGFLPKSMI-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 130.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.47
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[2-methyl-4-(pyridin-3-ylmethoxy)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid?

The IUPAC name of 4-hydroxy-2-[2-methyl-4-(pyridin-3-ylmethoxy)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid (CID 173476449) is 4-hydroxy-2-[2-methyl-4-(pyridin-3-ylmethoxy)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid.

What is the SMILES notation for 4-hydroxy-2-[2-methyl-4-(pyridin-3-ylmethoxy)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid?

The canonical SMILES for 4-hydroxy-2-[2-methyl-4-(pyridin-3-ylmethoxy)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid is Cc1cc(OCc2cccnc2)ccc1Nc1oc(C=C2C=Nc3ncccc32)c(O)c1C(=O)O.

What is the InChIKey of 4-hydroxy-2-[2-methyl-4-(pyridin-3-ylmethoxy)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid?

The InChIKey is HKZVSPGFLPKSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O5/c1-15-10-18(34-14-16-4-2-8-27-12-16)6-7-20(15)30-25-22(26(32)33)23(31)21(35-25)11-17-13-29-24-19(17)5-3-9-28-24/h2-13,30-31H,14H2,1H3,(H,32,33).

What are the key properties of 4-hydroxy-2-[2-methyl-4-(pyridin-3-ylmethoxy)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid?

4-hydroxy-2-[2-methyl-4-(pyridin-3-ylmethoxy)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid has a molecular weight of 468.47 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2-[2-methyl-4-(pyridin-3-ylmethoxy)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid is sourced from PubChem (CID 173476449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).