5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzylindazol-3-yl)furan-2-yl]methanol

C38H30N4O5 — CID 157419487

IUPAC5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzylindazol-3-yl)furan-2-yl]methanol
SMILESO=C(O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C19H14N2O3.C19H16N2O2/c22-19(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;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,12H2,(H,22,23);1-11,22H,12-13H2
InChIKeyBPFUQBVXAMLEPV-UHFFFAOYSA-N
MW622.68 g/mol
LogP7.88
Rot. Bonds8

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

5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzylindazol-3-yl)furan-2-yl]methanol (PubChem CID 157419487) has the molecular formula C38H30N4O5 and a molecular weight of 622.68 g/mol. Its IUPAC name is 5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzylindazol-3-yl)furan-2-yl]methanol.

Molecular Properties

Compound Name5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzylindazol-3-yl)furan-2-yl]methanol
PubChem CID157419487
Molecular FormulaC38H30N4O5
Molecular Weight622.68 g/mol
Exact Mass622.22
IUPAC Name5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzylindazol-3-yl)furan-2-yl]methanol
SMILESO=C(O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C19H14N2O3.C19H16N2O2/c22-19(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;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,12H2,(H,22,23);1-11,22H,12-13H2
InChIKeyBPFUQBVXAMLEPV-UHFFFAOYSA-N
XLogP7.88
TPSA119.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(5'-Hydroxymethyl-2'-furyl)-1-benzylindazole
CID 5712
[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-(Pyridin-3-ylmethyl)indazol-3-yl]furan-2-yl]methanol
CID 15840332
[5-[1-(Pyridin-2-ylmethyl)indazol-3-yl]furan-2-yl]methanol
CID 15840335
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
1-Benzyl-3-(5-hydroxymethyl-2-furyl)selenolo[3,2-c]pyrazole
CID 46193251
1-Benzyl-3-(5-hydroxymethyl-2-furyl)-5-methylselenolo[3,2-c]pyrazole
CID 46193613
[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

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzylindazol-3-yl)furan-2-yl]methanol?
The IUPAC name of 5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzylindazol-3-yl)furan-2-yl]methanol (CID 157419487) is 5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzylindazol-3-yl)furan-2-yl]methanol.
What is the SMILES notation for 5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzylindazol-3-yl)furan-2-yl]methanol?
The canonical SMILES for 5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzylindazol-3-yl)furan-2-yl]methanol is O=C(O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.
What is the InChIKey of 5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzylindazol-3-yl)furan-2-yl]methanol?
The InChIKey is BPFUQBVXAMLEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3.C19H16N2O2/c22-19(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;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,12H2,(H,22,23);1-11,22H,12-13H2.
What are the key properties of 5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzylindazol-3-yl)furan-2-yl]methanol?
5-(1-benzylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzylindazol-3-yl)furan-2-yl]methanol has a molecular weight of 622.68 g/mol, XLogP of 7.88, 8 rotatable bonds, 2 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;[5-(1-benzylindazol-3-yl)furan-2-yl]methanol is sourced from PubChem (CID 157419487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).