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

C24H28N2O7 — CID 11201899

IUPAC(2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(CCc3ccc4c(c3)CCO4)[nH]nc2c1
InChIInChI=1S/C24H28N2O7/c1-12-8-16-20(18(9-12)32-24-23(30)22(29)21(28)19(11-27)33-24)15(25-26-16)4-2-13-3-5-17-14(10-13)6-7-31-17/h3,5,8-10,19,21-24,27-30H,2,4,6-7,11H2,1H3,(H,25,26)/t19-,21-,22+,23-,24-/m1/s1
InChIKeyHIEZZNIBPMPDFY-PFKOEMKTSA-N
MW456.50 g/mol
LogP0.77
Rot. Bonds6

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

(2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11201899) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11201899
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name(2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(CCc3ccc4c(c3)CCO4)[nH]nc2c1
InChIInChI=1S/C24H28N2O7/c1-12-8-16-20(18(9-12)32-24-23(30)22(29)21(28)19(11-27)33-24)15(25-26-16)4-2-13-3-5-17-14(10-13)6-7-31-17/h3,5,8-10,19,21-24,27-30H,2,4,6-7,11H2,1H3,(H,25,26)/t19-,21-,22+,23-,24-/m1/s1
InChIKeyHIEZZNIBPMPDFY-PFKOEMKTSA-N
XLogP0.77
TPSA137.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11201899) is (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(CCc3ccc4c(c3)CCO4)[nH]nc2c1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HIEZZNIBPMPDFY-PFKOEMKTSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-12-8-16-20(18(9-12)32-24-23(30)22(29)21(28)19(11-27)33-24)15(25-26-16)4-2-13-3-5-17-14(10-13)6-7-31-17/h3,5,8-10,19,21-24,27-30H,2,4,6-7,11H2,1H3,(H,25,26)/t19-,21-,22+,23-,24-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 456.50 g/mol, XLogP of 0.77, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11201899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).