(2R,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H26FNO6 — CID 11524813

IUPAC(2R,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(F)c23)cc1
InChIInChI=1S/C23H26FNO6/c1-2-30-15-8-6-13(7-9-15)10-14-11-25(17-5-3-4-16(24)19(14)17)23-22(29)21(28)20(27)18(12-26)31-23/h3-9,11,18,20-23,26-29H,2,10,12H2,1H3/t18-,20-,21+,22-,23-/m1/s1
InChIKeyXVXUVCNXGWHZIM-DODNOZFWSA-N
MW431.46 g/mol
LogP1.74
Rot. Bonds6

About (2R,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11524813) has the molecular formula C23H26FNO6 and a molecular weight of 431.46 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11524813
Molecular FormulaC23H26FNO6
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name(2R,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(F)c23)cc1
InChIInChI=1S/C23H26FNO6/c1-2-30-15-8-6-13(7-9-15)10-14-11-25(17-5-3-4-16(24)19(14)17)23-22(29)21(28)20(27)18(12-26)31-23/h3-9,11,18,20-23,26-29H,2,10,12H2,1H3/t18-,20-,21+,22-,23-/m1/s1
InChIKeyXVXUVCNXGWHZIM-DODNOZFWSA-N
XLogP1.74
TPSA104.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11524813) is (2R,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(F)c23)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XVXUVCNXGWHZIM-DODNOZFWSA-N. The full InChI is InChI=1S/C23H26FNO6/c1-2-30-15-8-6-13(7-9-15)10-14-11-25(17-5-3-4-16(24)19(14)17)23-22(29)21(28)20(27)18(12-26)31-23/h3-9,11,18,20-23,26-29H,2,10,12H2,1H3/t18-,20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 431.46 g/mol, XLogP of 1.74, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11524813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).