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

C23H25NO8 — CID 11247745

IUPAC(2S,3R,4S,5S,6R)-2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cccc3[nH]cc(CCc4ccc5c(c4)OCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H25NO8/c25-10-18-20(26)21(27)22(28)23(32-18)31-16-3-1-2-14-19(16)13(9-24-14)6-4-12-5-7-15-17(8-12)30-11-29-15/h1-3,5,7-9,18,20-28H,4,6,10-11H2/t18-,20-,21+,22-,23-/m1/s1
InChIKeyHOUJMHADDNVNRV-DODNOZFWSA-N
MW443.45 g/mol
LogP0.86
Rot. Bonds6

About (2S,3R,4S,5S,6R)-2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11247745) has the molecular formula C23H25NO8 and a molecular weight of 443.45 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11247745
Molecular FormulaC23H25NO8
Molecular Weight443.45 g/mol
Exact Mass443.16
IUPAC Name(2S,3R,4S,5S,6R)-2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cccc3[nH]cc(CCc4ccc5c(c4)OCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H25NO8/c25-10-18-20(26)21(27)22(28)23(32-18)31-16-3-1-2-14-19(16)13(9-24-14)6-4-12-5-7-15-17(8-12)30-11-29-15/h1-3,5,7-9,18,20-28H,4,6,10-11H2/t18-,20-,21+,22-,23-/m1/s1
InChIKeyHOUJMHADDNVNRV-DODNOZFWSA-N
XLogP0.86
TPSA133.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5S,6R)-2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1H-indol-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-(1,3-benzodioxol-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11247745) is (2S,3R,4S,5S,6R)-2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(CCc4ccc5c(c4)OCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HOUJMHADDNVNRV-DODNOZFWSA-N. The full InChI is InChI=1S/C23H25NO8/c25-10-18-20(26)21(27)22(28)23(32-18)31-16-3-1-2-14-19(16)13(9-24-14)6-4-12-5-7-15-17(8-12)30-11-29-15/h1-3,5,7-9,18,20-28H,4,6,10-11H2/t18-,20-,21+,22-,23-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 443.45 g/mol, XLogP of 0.86, 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-(1,3-benzodioxol-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11247745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).