2-[[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H26N2O7 — CID 23543176

IUPAC2-[[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(Cc3ccc4c(c3)CCO4)[nH]nc2c1
InChIInChI=1S/C23H26N2O7/c1-11-6-14-19(15(25-24-14)9-12-2-3-16-13(8-12)4-5-30-16)17(7-11)31-23-22(29)21(28)20(27)18(10-26)32-23/h2-3,6-8,18,20-23,26-29H,4-5,9-10H2,1H3,(H,24,25)
InChIKeyIWTJDWFYPLTOHG-UHFFFAOYSA-N
MW442.47 g/mol
LogP0.58
Rot. Bonds5

About 2-[[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 23543176) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is 2-[[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID23543176
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Name2-[[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(Cc3ccc4c(c3)CCO4)[nH]nc2c1
InChIInChI=1S/C23H26N2O7/c1-11-6-14-19(15(25-24-14)9-12-2-3-16-13(8-12)4-5-30-16)17(7-11)31-23-22(29)21(28)20(27)18(10-26)32-23/h2-3,6-8,18,20-23,26-29H,4-5,9-10H2,1H3,(H,24,25)
InChIKeyIWTJDWFYPLTOHG-UHFFFAOYSA-N
XLogP0.58
TPSA137.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 23543176) is 2-[[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(Cc3ccc4c(c3)CCO4)[nH]nc2c1.
What is the InChIKey of 2-[[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is IWTJDWFYPLTOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-11-6-14-19(15(25-24-14)9-12-2-3-16-13(8-12)4-5-30-16)17(7-11)31-23-22(29)21(28)20(27)18(10-26)32-23/h2-3,6-8,18,20-23,26-29H,4-5,9-10H2,1H3,(H,24,25).
What are the key properties of 2-[[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 442.47 g/mol, XLogP of 0.58, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 23543176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).