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

C26H32FNO6 — CID 59740225

IUPAC(2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(O)CCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(F)c23)cc1
InChIInChI=1S/C26H32FNO6/c1-26(2,33)11-10-15-6-8-16(9-7-15)12-17-13-28(19-5-3-4-18(27)21(17)19)25-24(32)23(31)22(30)20(14-29)34-25/h3-9,13,20,22-25,29-33H,10-12,14H2,1-2H3/t20-,22-,23+,24-,25-/m1/s1
InChIKeyFLRFPOOLBLYTGJ-PRDVQWLOSA-N
MW473.54 g/mol
LogP2.05
Rot. Bonds7

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

(2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59740225) has the molecular formula C26H32FNO6 and a molecular weight of 473.54 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59740225
Molecular FormulaC26H32FNO6
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name(2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(O)CCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(F)c23)cc1
InChIInChI=1S/C26H32FNO6/c1-26(2,33)11-10-15-6-8-16(9-7-15)12-17-13-28(19-5-3-4-18(27)21(17)19)25-24(32)23(31)22(30)20(14-29)34-25/h3-9,13,20,22-25,29-33H,10-12,14H2,1-2H3/t20-,22-,23+,24-,25-/m1/s1
InChIKeyFLRFPOOLBLYTGJ-PRDVQWLOSA-N
XLogP2.05
TPSA115.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59740225) is (2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(O)CCc1ccc(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-[4-fluoro-3-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is FLRFPOOLBLYTGJ-PRDVQWLOSA-N. The full InChI is InChI=1S/C26H32FNO6/c1-26(2,33)11-10-15-6-8-16(9-7-15)12-17-13-28(19-5-3-4-18(27)21(17)19)25-24(32)23(31)22(30)20(14-29)34-25/h3-9,13,20,22-25,29-33H,10-12,14H2,1-2H3/t20-,22-,23+,24-,25-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 473.54 g/mol, XLogP of 2.05, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59740225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).