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

C25H30N2O7 — CID 11259952

IUPAC(2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-ethyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(CCc3ccc4c(c3)CCO4)[nH]nc2c1
InChIInChI=1S/C25H30N2O7/c1-2-13-10-17-21(19(11-13)33-25-24(31)23(30)22(29)20(12-28)34-25)16(26-27-17)5-3-14-4-6-18-15(9-14)7-8-32-18/h4,6,9-11,20,22-25,28-31H,2-3,5,7-8,12H2,1H3,(H,26,27)/t20-,22-,23+,24-,25-/m1/s1
InChIKeyXQEQWEPHEHSCTK-PRDVQWLOSA-N
MW470.52 g/mol
LogP1.02
Rot. Bonds7

About (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-ethyl-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-ethyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11259952) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-ethyl-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-ethyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11259952
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name(2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-ethyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(CCc3ccc4c(c3)CCO4)[nH]nc2c1
InChIInChI=1S/C25H30N2O7/c1-2-13-10-17-21(19(11-13)33-25-24(31)23(30)22(29)20(12-28)34-25)16(26-27-17)5-3-14-4-6-18-15(9-14)7-8-32-18/h4,6,9-11,20,22-25,28-31H,2-3,5,7-8,12H2,1H3,(H,26,27)/t20-,22-,23+,24-,25-/m1/s1
InChIKeyXQEQWEPHEHSCTK-PRDVQWLOSA-N
XLogP1.02
TPSA137.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 51.02
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-ethyl-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-ethyl-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-ethyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11259952) is (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-ethyl-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-ethyl-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-ethyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1cc(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-ethyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XQEQWEPHEHSCTK-PRDVQWLOSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-2-13-10-17-21(19(11-13)33-25-24(31)23(30)22(29)20(12-28)34-25)16(26-27-17)5-3-14-4-6-18-15(9-14)7-8-32-18/h4,6,9-11,20,22-25,28-31H,2-3,5,7-8,12H2,1H3,(H,26,27)/t20-,22-,23+,24-,25-/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-ethyl-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-ethyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 470.52 g/mol, XLogP of 1.02, 7 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-ethyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11259952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).