5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;ethyl 4-(1-benzylindazol-3-yl)benzoate

C42H34N4O5 — CID 160679130

IUPAC5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;ethyl 4-(1-benzylindazol-3-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)cc1.O=C(O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C23H20N2O2.C19H14N2O3/c1-2-27-23(26)19-14-12-18(13-15-19)22-20-10-6-7-11-21(20)25(24-22)16-17-8-4-3-5-9-17;22-19(23)17-11-10-16(24-17)18-14-8-4-5-9-15(14)21(20-18)12-13-6-2-1-3-7-13/h3-15H,2,16H2,1H3;1-11H,12H2,(H,22,23)
InChIKeyRNXHGDPWXILWSI-UHFFFAOYSA-N
MW674.76 g/mol
LogP8.97
Rot. Bonds9

About 5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;ethyl 4-(1-benzylindazol-3-yl)benzoate

5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;ethyl 4-(1-benzylindazol-3-yl)benzoate (PubChem CID 160679130) has the molecular formula C42H34N4O5 and a molecular weight of 674.76 g/mol. Its IUPAC name is 5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;ethyl 4-(1-benzylindazol-3-yl)benzoate.

Molecular Properties

Compound Name5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;ethyl 4-(1-benzylindazol-3-yl)benzoate
PubChem CID160679130
Molecular FormulaC42H34N4O5
Molecular Weight674.76 g/mol
Exact Mass674.25
IUPAC Name5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;ethyl 4-(1-benzylindazol-3-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)cc1.O=C(O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C23H20N2O2.C19H14N2O3/c1-2-27-23(26)19-14-12-18(13-15-19)22-20-10-6-7-11-21(20)25(24-22)16-17-8-4-3-5-9-17;22-19(23)17-11-10-16(24-17)18-14-8-4-5-9-15(14)21(20-18)12-13-6-2-1-3-7-13/h3-15H,2,16H2,1H3;1-11H,12H2,(H,22,23)
InChIKeyRNXHGDPWXILWSI-UHFFFAOYSA-N
XLogP8.97
TPSA112.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.76
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;ethyl 4-(1-benzylindazol-3-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5'-Hydroxymethyl-2'-furyl)-1-benzylindazole
CID 5712
5-(4-{[4-(5-Carboxyfuran-2-Yl)benzyl]oxy}phenyl)-1-(3-Methylphenyl)-1h-Pyrazole-3-Carboxylic Acid
CID 72193915
[5-[1-[(2-Fluorophenyl)methyl]indazol-3-yl]furan-2-yl]methanol
CID 9949053
1-Benzyl-3-(5-methoxycarbonyl-2-furyl)indazole
CID 9967388
2-Furanmethanol, 5-[1-[(4-fluorophenyl)methyl]-1H-indazol-3-yl]-
CID 11472726
5-[1-[(3-Fluorophenyl)methyl]-1H-indazol-3-yl]-2-furanmethanol
CID 21263021
[5-[1-[(2,6-Difluorophenyl)methyl]indazol-3-yl]furan-2-yl]methanol
CID 21334501
[5-(1-Benzylindazol-3-yl)furan-2-yl]methyl 2-methylpropanoate
CID 56927665
[5-(1-Benzylindazol-3-yl)furan-2-yl]methyl 2,2-dimethylpropanoate
CID 57400552
[5-(1-benzyl-6-methyl-1H-indazol-3-yl)furan-2-yl]methanol
CID 9922999
[5-(1-benzyl-6-methoxy-1H-indazol-3-yl)furan-2-yl]methanol
CID 9927654
1-Benzyl-3-(5-methoxymethyl-furan-2-yl)-1H-indazole
CID 10267904

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;ethyl 4-(1-benzylindazol-3-yl)benzoate?
The IUPAC name of 5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;ethyl 4-(1-benzylindazol-3-yl)benzoate (CID 160679130) is 5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;ethyl 4-(1-benzylindazol-3-yl)benzoate.
What is the SMILES notation for 5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;ethyl 4-(1-benzylindazol-3-yl)benzoate?
The canonical SMILES for 5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;ethyl 4-(1-benzylindazol-3-yl)benzoate is CCOC(=O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)cc1.O=C(O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.
What is the InChIKey of 5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;ethyl 4-(1-benzylindazol-3-yl)benzoate?
The InChIKey is RNXHGDPWXILWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2.C19H14N2O3/c1-2-27-23(26)19-14-12-18(13-15-19)22-20-10-6-7-11-21(20)25(24-22)16-17-8-4-3-5-9-17;22-19(23)17-11-10-16(24-17)18-14-8-4-5-9-15(14)21(20-18)12-13-6-2-1-3-7-13/h3-15H,2,16H2,1H3;1-11H,12H2,(H,22,23).
What are the key properties of 5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;ethyl 4-(1-benzylindazol-3-yl)benzoate?
5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;ethyl 4-(1-benzylindazol-3-yl)benzoate has a molecular weight of 674.76 g/mol, XLogP of 8.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;ethyl 4-(1-benzylindazol-3-yl)benzoate is sourced from PubChem (CID 160679130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).