3-(1-benzylindazol-3-yl)benzoic acid;[5-(1H-indazol-3-yl)furan-2-yl]methanol;methyl 5-(1H-indazol-3-yl)furan-2-carboxylate

C₄₆H₃₆N₆O₇ — CID 158006211

About 3-(1-benzylindazol-3-yl)benzoic acid;[5-(1H-indazol-3-yl)furan-2-yl]methanol;methyl 5-(1H-indazol-3-yl)furan-2-carboxylate

3-(1-benzylindazol-3-yl)benzoic acid;[5-(1H-indazol-3-yl)furan-2-yl]methanol;methyl 5-(1H-indazol-3-yl)furan-2-carboxylate (PubChem CID 158006211) has the molecular formula C₄₆H₃₆N₆O₇ and a molecular weight of 784.83 g/mol. Its IUPAC name is 3-(1-benzylindazol-3-yl)benzoic acid;[5-(1H-indazol-3-yl)furan-2-yl]methanol;methyl 5-(1H-indazol-3-yl)furan-2-carboxylate.

Molecular Properties

• Compound Name: 3-(1-benzylindazol-3-yl)benzoic acid;[5-(1H-indazol-3-yl)furan-2-yl]methanol;methyl 5-(1H-indazol-3-yl)furan-2-carboxylate
• PubChem CID: 158006211
• Molecular Formula: C₄₆H₃₆N₆O₇
• Molecular Weight: 784.83 g/mol
• Exact Mass: 784.26
• IUPAC Name: 3-(1-benzylindazol-3-yl)benzoic acid;[5-(1H-indazol-3-yl)furan-2-yl]methanol;methyl 5-(1H-indazol-3-yl)furan-2-carboxylate
• SMILES: COC(=O)c1ccc(-c2n[nH]c3ccccc23)o1.O=C(O)c1cccc(-c2nn(Cc3ccccc3)c3ccccc23)c1.OCc1ccc(-c2n[nH]c3ccccc23)o1
• InChI: InChI=1S/C21H16N2O2.C13H10N2O3.C12H10N2O2/c24-21(25)17-10-6-9-16(13-17)20-18-11-4-5-12-19(18)23(22-20)14-15-7-2-1-3-8-15;1-17-13(16)11-7-6-10(18-11)12-8-4-2-3-5-9(8)14-15-12;15-7-8-5-6-11(16-8)12-9-3-1-2-4-10(9)13-14-12/h1-13H,14H2,(H,24,25);2-7H,1H3,(H,14,15);1-6,15H,7H2,(H,13,14)
• InChIKey: FEIBRAVJXLSJIZ-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 185.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.83
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylindazol-3-yl)benzoic acid;[5-(1H-indazol-3-yl)furan-2-yl]methanol;methyl 5-(1H-indazol-3-yl)furan-2-carboxylate?

The IUPAC name of 3-(1-benzylindazol-3-yl)benzoic acid;[5-(1H-indazol-3-yl)furan-2-yl]methanol;methyl 5-(1H-indazol-3-yl)furan-2-carboxylate (CID 158006211) is 3-(1-benzylindazol-3-yl)benzoic acid;[5-(1H-indazol-3-yl)furan-2-yl]methanol;methyl 5-(1H-indazol-3-yl)furan-2-carboxylate.

What is the SMILES notation for 3-(1-benzylindazol-3-yl)benzoic acid;[5-(1H-indazol-3-yl)furan-2-yl]methanol;methyl 5-(1H-indazol-3-yl)furan-2-carboxylate?

The canonical SMILES for 3-(1-benzylindazol-3-yl)benzoic acid;[5-(1H-indazol-3-yl)furan-2-yl]methanol;methyl 5-(1H-indazol-3-yl)furan-2-carboxylate is COC(=O)c1ccc(-c2n[nH]c3ccccc23)o1.O=C(O)c1cccc(-c2nn(Cc3ccccc3)c3ccccc23)c1.OCc1ccc(-c2n[nH]c3ccccc23)o1.

What is the InChIKey of 3-(1-benzylindazol-3-yl)benzoic acid;[5-(1H-indazol-3-yl)furan-2-yl]methanol;methyl 5-(1H-indazol-3-yl)furan-2-carboxylate?

The InChIKey is FEIBRAVJXLSJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2.C13H10N2O3.C12H10N2O2/c24-21(25)17-10-6-9-16(13-17)20-18-11-4-5-12-19(18)23(22-20)14-15-7-2-1-3-8-15;1-17-13(16)11-7-6-10(18-11)12-8-4-2-3-5-9(8)14-15-12;15-7-8-5-6-11(16-8)12-9-3-1-2-4-10(9)13-14-12/h1-13H,14H2,(H,24,25);2-7H,1H3,(H,14,15);1-6,15H,7H2,(H,13,14).

What are the key properties of 3-(1-benzylindazol-3-yl)benzoic acid;[5-(1H-indazol-3-yl)furan-2-yl]methanol;methyl 5-(1H-indazol-3-yl)furan-2-carboxylate?

3-(1-benzylindazol-3-yl)benzoic acid;[5-(1H-indazol-3-yl)furan-2-yl]methanol;methyl 5-(1H-indazol-3-yl)furan-2-carboxylate has a molecular weight of 784.83 g/mol, XLogP of 9.37, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzylindazol-3-yl)benzoic acid;[5-(1H-indazol-3-yl)furan-2-yl]methanol;methyl 5-(1H-indazol-3-yl)furan-2-carboxylate is sourced from PubChem (CID 158006211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158006211 — identifiers, structure, computed properties (public domain)

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