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

IUPAC3-(1-benzylindazol-3-yl)benzoic acid;[5-(1H-indazol-3-yl)furan-2-yl]methanol;methyl 5-(1H-indazol-3-yl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2n[nH]c3ccccc23)o1.O=C(O)c1cccc(-c2nn(Cc3ccccc3)c3ccccc23)c1.OCc1ccc(-c2n[nH]c3ccccc23)o1
InChIInChI=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)
InChIKeyFEIBRAVJXLSJIZ-UHFFFAOYSA-N
MW784.83 g/mol
LogP9.37
Rot. Bonds8

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 Name3-(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 CID158006211
Molecular FormulaC46H36N6O7
Molecular Weight784.83 g/mol
Exact Mass784.26
IUPAC Name3-(1-benzylindazol-3-yl)benzoic acid;[5-(1H-indazol-3-yl)furan-2-yl]methanol;methyl 5-(1H-indazol-3-yl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2n[nH]c3ccccc23)o1.O=C(O)c1cccc(-c2nn(Cc3ccccc3)c3ccccc23)c1.OCc1ccc(-c2n[nH]c3ccccc23)o1
InChIInChI=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)
InChIKeyFEIBRAVJXLSJIZ-UHFFFAOYSA-N
XLogP9.37
TPSA185.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.83
LogP ≤ 59.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

1-Benzyl-3-(5-methoxycarbonyl-2-furyl)indazole
CID 9967388
1-Benzyl-3-(5-carboxy-2-furyl)indazole
CID 10925187
5-(1-Benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid
CID 10969629
5-[1-(Cyclohexylmethyl)indazol-3-yl]furan-2-carboxylic acid
CID 177651235
5-(1-Heptylindazol-3-yl)furan-2-carboxylic acid
CID 177651706
5-Amino-1-benzyl-3-(5-methoxycarbonyl-2-furyl)indazole
CID 9798341
3-(5-Ethoxycarbonyl-2-furyl)-1-(2-phenylethyl)indazole
CID 9798977
3-(5-Carboxy-2-furyl)-1-(2-phenylethyl)indazole
CID 9884037
2-[[5-(1-Benzylindazol-3-yl)furan-2-yl]methoxy]acetic acid
CID 11428428
1-Benzyl-3-(5-ethoxycarbonyl-2-furyl)indazole
CID 15408136
[5-[1-[(2-Aminophenyl)methyl]indazol-3-yl]furan-2-yl]methanol
CID 21106986
[5-[1-[(3-Methylphenyl)methyl]indazol-3-yl]furan-2-yl]methanol
CID 21106993

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).