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

C24H28FNO5 — CID 59739816

IUPAC(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cc(C)cc(F)c23)cc1
InChIInChI=1S/C24H28FNO5/c1-3-14-4-6-15(7-5-14)10-16-11-26(18-9-13(2)8-17(25)20(16)18)24-23(30)22(29)21(28)19(12-27)31-24/h4-9,11,19,21-24,27-30H,3,10,12H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
InChIKeyQAMCIOVZLFURMB-PFKOEMKTSA-N
MW429.49 g/mol
LogP2.21
Rot. Bonds5

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

(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59739816) has the molecular formula C24H28FNO5 and a molecular weight of 429.49 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59739816
Molecular FormulaC24H28FNO5
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cc(C)cc(F)c23)cc1
InChIInChI=1S/C24H28FNO5/c1-3-14-4-6-15(7-5-14)10-16-11-26(18-9-13(2)8-17(25)20(16)18)24-23(30)22(29)21(28)19(12-27)31-24/h4-9,11,19,21-24,27-30H,3,10,12H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
InChIKeyQAMCIOVZLFURMB-PFKOEMKTSA-N
XLogP2.21
TPSA95.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59739816) is (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cc(C)cc(F)c23)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QAMCIOVZLFURMB-PFKOEMKTSA-N. The full InChI is InChI=1S/C24H28FNO5/c1-3-14-4-6-15(7-5-14)10-16-11-26(18-9-13(2)8-17(25)20(16)18)24-23(30)22(29)21(28)19(12-27)31-24/h4-9,11,19,21-24,27-30H,3,10,12H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 429.49 g/mol, XLogP of 2.21, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoro-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59739816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).