methyl 4-[3-(hydroxymethyl)-5-methoxyindazol-2-yl]benzoate

C17H16N2O4 — CID 11186032

IUPACmethyl 4-[3-(hydroxymethyl)-5-methoxyindazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nc3ccc(OC)cc3c2CO)cc1
InChIInChI=1S/C17H16N2O4/c1-22-13-7-8-15-14(9-13)16(10-20)19(18-15)12-5-3-11(4-6-12)17(21)23-2/h3-9,20H,10H2,1-2H3
InChIKeyXWOYEJNRMLGDBE-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.31
Rot. Bonds4

About methyl 4-[3-(hydroxymethyl)-5-methoxyindazol-2-yl]benzoate

methyl 4-[3-(hydroxymethyl)-5-methoxyindazol-2-yl]benzoate (PubChem CID 11186032) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is methyl 4-[3-(hydroxymethyl)-5-methoxyindazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(hydroxymethyl)-5-methoxyindazol-2-yl]benzoate
PubChem CID11186032
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Namemethyl 4-[3-(hydroxymethyl)-5-methoxyindazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nc3ccc(OC)cc3c2CO)cc1
InChIInChI=1S/C17H16N2O4/c1-22-13-7-8-15-14(9-13)16(10-20)19(18-15)12-5-3-11(4-6-12)17(21)23-2/h3-9,20H,10H2,1-2H3
InChIKeyXWOYEJNRMLGDBE-UHFFFAOYSA-N
XLogP2.31
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(hydroxymethyl)-5-methoxyindazol-2-yl]benzoate?
The IUPAC name of methyl 4-[3-(hydroxymethyl)-5-methoxyindazol-2-yl]benzoate (CID 11186032) is methyl 4-[3-(hydroxymethyl)-5-methoxyindazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(hydroxymethyl)-5-methoxyindazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-(hydroxymethyl)-5-methoxyindazol-2-yl]benzoate is COC(=O)c1ccc(-n2nc3ccc(OC)cc3c2CO)cc1.
What is the InChIKey of methyl 4-[3-(hydroxymethyl)-5-methoxyindazol-2-yl]benzoate?
The InChIKey is XWOYEJNRMLGDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-22-13-7-8-15-14(9-13)16(10-20)19(18-15)12-5-3-11(4-6-12)17(21)23-2/h3-9,20H,10H2,1-2H3.
What are the key properties of methyl 4-[3-(hydroxymethyl)-5-methoxyindazol-2-yl]benzoate?
methyl 4-[3-(hydroxymethyl)-5-methoxyindazol-2-yl]benzoate has a molecular weight of 312.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(hydroxymethyl)-5-methoxyindazol-2-yl]benzoate is sourced from PubChem (CID 11186032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).