[5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid

C₄₂H₃₆N₄O₇ — CID 159546230

About [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid

[5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 159546230) has the molecular formula C₄₂H₃₆N₄O₇ and a molecular weight of 708.77 g/mol. Its IUPAC name is [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid
• PubChem CID: 159546230
• Molecular Formula: C₄₂H₃₆N₄O₇
• Molecular Weight: 708.77 g/mol
• Exact Mass: 708.26
• IUPAC Name: [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
• InChI: InChI=1S/C23H20N2O5.C19H16N2O2/c26-21(27)12-13-22(28)29-15-17-10-11-20(30-17)23-18-8-4-5-9-19(18)25(24-23)14-16-6-2-1-3-7-16;22-13-15-10-11-18(23-15)19-16-8-4-5-9-17(16)21(20-19)12-14-6-2-1-3-7-14/h1-11H,12-15H2,(H,26,27);1-11,22H,12-13H2
• InChIKey: MEVDZKSWSMPBOE-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 145.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.77
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid?

The IUPAC name of [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid (CID 159546230) is [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid.

What is the SMILES notation for [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid?

The canonical SMILES for [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.

What is the InChIKey of [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid?

The InChIKey is MEVDZKSWSMPBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5.C19H16N2O2/c26-21(27)12-13-22(28)29-15-17-10-11-20(30-17)23-18-8-4-5-9-19(18)25(24-23)14-16-6-2-1-3-7-16;22-13-15-10-11-18(23-15)19-16-8-4-5-9-17(16)21(20-19)12-14-6-2-1-3-7-14/h1-11H,12-15H2,(H,26,27);1-11,22H,12-13H2.

What are the key properties of [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid?

[5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 708.77 g/mol, XLogP of 8.09, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(1-benzylindazol-3-yl)furan-2-yl]methanol;4-[[5-(1-benzylindazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 159546230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159546230 — identifiers, structure, computed properties (public domain)

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