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

C24H27NO7 — CID 11751069

IUPAC(2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-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)CCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H27NO7/c26-12-19-21(27)22(28)23(29)24(32-19)31-18-3-1-2-16-20(18)15(11-25-16)6-4-13-5-7-17-14(10-13)8-9-30-17/h1-3,5,7,10-11,19,21-29H,4,6,8-9,12H2/t19-,21-,22+,23-,24-/m1/s1
InChIKeyWVYRVUOIHZEQJK-PFKOEMKTSA-N
MW441.48 g/mol
LogP1.07
Rot. Bonds6

About (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-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]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11751069) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-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-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11751069
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Name(2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-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)CCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H27NO7/c26-12-19-21(27)22(28)23(29)24(32-19)31-18-3-1-2-16-20(18)15(11-25-16)6-4-13-5-7-17-14(10-13)8-9-30-17/h1-3,5,7,10-11,19,21-29H,4,6,8-9,12H2/t19-,21-,22+,23-,24-/m1/s1
InChIKeyWVYRVUOIHZEQJK-PFKOEMKTSA-N
XLogP1.07
TPSA124.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-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-(2,3-dihydro-1-benzofuran-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-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11751069) is (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-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-(2,3-dihydro-1-benzofuran-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-(2,3-dihydro-1-benzofuran-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)CCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WVYRVUOIHZEQJK-PFKOEMKTSA-N. The full InChI is InChI=1S/C24H27NO7/c26-12-19-21(27)22(28)23(29)24(32-19)31-18-3-1-2-16-20(18)15(11-25-16)6-4-13-5-7-17-14(10-13)8-9-30-17/h1-3,5,7,10-11,19,21-29H,4,6,8-9,12H2/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]-1H-indol-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]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 441.48 g/mol, XLogP of 1.07, 6 rotatable bonds, 5 hydrogen bond donors, and 7 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]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11751069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).