(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-1H-indol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H26FNO5 — CID 69378345

IUPAC(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-1H-indol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[nH]c3cccc(F)c23)cc1
InChIInChI=1S/C23H26FNO5/c1-2-12-6-8-13(9-7-12)10-14-18-15(24)4-3-5-16(18)25-19(14)23-22(29)21(28)20(27)17(11-26)30-23/h3-9,17,20-23,25-29H,2,10-11H2,1H3/t17-,20-,21+,22-,23+/m1/s1
InChIKeyGQTBXGHOSRFLTA-PHNZBSFLSA-N
MW415.46 g/mol
LogP1.98
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-1H-indol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-1H-indol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 69378345) has the molecular formula C23H26FNO5 and a molecular weight of 415.46 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-1H-indol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-1H-indol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID69378345
Molecular FormulaC23H26FNO5
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-1H-indol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[nH]c3cccc(F)c23)cc1
InChIInChI=1S/C23H26FNO5/c1-2-12-6-8-13(9-7-12)10-14-18-15(24)4-3-5-16(18)25-19(14)23-22(29)21(28)20(27)17(11-26)30-23/h3-9,17,20-23,25-29H,2,10-11H2,1H3/t17-,20-,21+,22-,23+/m1/s1
InChIKeyGQTBXGHOSRFLTA-PHNZBSFLSA-N
XLogP1.98
TPSA105.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-1H-indol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-1H-indol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 69378345) is (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-1H-indol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-1H-indol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-1H-indol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[nH]c3cccc(F)c23)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-1H-indol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GQTBXGHOSRFLTA-PHNZBSFLSA-N. The full InChI is InChI=1S/C23H26FNO5/c1-2-12-6-8-13(9-7-12)10-14-18-15(24)4-3-5-16(18)25-19(14)23-22(29)21(28)20(27)17(11-26)30-23/h3-9,17,20-23,25-29H,2,10-11H2,1H3/t17-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-1H-indol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-1H-indol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 415.46 g/mol, XLogP of 1.98, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-1H-indol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 69378345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).