methyl 5-[1-benzyl-6-(hydroxymethyl)indazol-3-yl]furan-2-carboxylate

C21H18N2O4 — CID 71121249

IUPACmethyl 5-[1-benzyl-6-(hydroxymethyl)indazol-3-yl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2nn(Cc3ccccc3)c3cc(CO)ccc23)o1
InChIInChI=1S/C21H18N2O4/c1-26-21(25)19-10-9-18(27-19)20-16-8-7-15(13-24)11-17(16)23(22-20)12-14-5-3-2-4-6-14/h2-11,24H,12-13H2,1H3
InChIKeyMWIRTOUKXCFILX-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.62
Rot. Bonds5

About methyl 5-[1-benzyl-6-(hydroxymethyl)indazol-3-yl]furan-2-carboxylate

methyl 5-[1-benzyl-6-(hydroxymethyl)indazol-3-yl]furan-2-carboxylate (PubChem CID 71121249) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 5-[1-benzyl-6-(hydroxymethyl)indazol-3-yl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-benzyl-6-(hydroxymethyl)indazol-3-yl]furan-2-carboxylate
PubChem CID71121249
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Namemethyl 5-[1-benzyl-6-(hydroxymethyl)indazol-3-yl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2nn(Cc3ccccc3)c3cc(CO)ccc23)o1
InChIInChI=1S/C21H18N2O4/c1-26-21(25)19-10-9-18(27-19)20-16-8-7-15(13-24)11-17(16)23(22-20)12-14-5-3-2-4-6-14/h2-11,24H,12-13H2,1H3
InChIKeyMWIRTOUKXCFILX-UHFFFAOYSA-N
XLogP3.62
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-benzyl-6-(hydroxymethyl)indazol-3-yl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-benzyl-6-(hydroxymethyl)indazol-3-yl]furan-2-carboxylate (CID 71121249) is methyl 5-[1-benzyl-6-(hydroxymethyl)indazol-3-yl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-benzyl-6-(hydroxymethyl)indazol-3-yl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-benzyl-6-(hydroxymethyl)indazol-3-yl]furan-2-carboxylate is COC(=O)c1ccc(-c2nn(Cc3ccccc3)c3cc(CO)ccc23)o1.
What is the InChIKey of methyl 5-[1-benzyl-6-(hydroxymethyl)indazol-3-yl]furan-2-carboxylate?
The InChIKey is MWIRTOUKXCFILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-26-21(25)19-10-9-18(27-19)20-16-8-7-15(13-24)11-17(16)23(22-20)12-14-5-3-2-4-6-14/h2-11,24H,12-13H2,1H3.
What are the key properties of methyl 5-[1-benzyl-6-(hydroxymethyl)indazol-3-yl]furan-2-carboxylate?
methyl 5-[1-benzyl-6-(hydroxymethyl)indazol-3-yl]furan-2-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-benzyl-6-(hydroxymethyl)indazol-3-yl]furan-2-carboxylate is sourced from PubChem (CID 71121249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).