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

C24H28FNO6 — CID 59740045

IUPAC(2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxypropyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCCCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(F)c23)cc1
InChIInChI=1S/C24H28FNO6/c25-17-4-1-5-18-20(17)16(11-15-8-6-14(7-9-15)3-2-10-27)12-26(18)24-23(31)22(30)21(29)19(13-28)32-24/h1,4-9,12,19,21-24,27-31H,2-3,10-11,13H2/t19-,21-,22+,23-,24-/m1/s1
InChIKeyDBGGCUXCVSOTKV-PFKOEMKTSA-N
MW445.49 g/mol
LogP1.27
Rot. Bonds7

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

(2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxypropyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59740045) has the molecular formula C24H28FNO6 and a molecular weight of 445.49 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxypropyl)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-hydroxypropyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59740045
Molecular FormulaC24H28FNO6
Molecular Weight445.49 g/mol
Exact Mass445.19
IUPAC Name(2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxypropyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCCCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(F)c23)cc1
InChIInChI=1S/C24H28FNO6/c25-17-4-1-5-18-20(17)16(11-15-8-6-14(7-9-15)3-2-10-27)12-26(18)24-23(31)22(30)21(29)19(13-28)32-24/h1,4-9,12,19,21-24,27-31H,2-3,10-11,13H2/t19-,21-,22+,23-,24-/m1/s1
InChIKeyDBGGCUXCVSOTKV-PFKOEMKTSA-N
XLogP1.27
TPSA115.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxypropyl)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-hydroxypropyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59740045) is (2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxypropyl)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-hydroxypropyl)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-hydroxypropyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCCCc1ccc(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-hydroxypropyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DBGGCUXCVSOTKV-PFKOEMKTSA-N. The full InChI is InChI=1S/C24H28FNO6/c25-17-4-1-5-18-20(17)16(11-15-8-6-14(7-9-15)3-2-10-27)12-26(18)24-23(31)22(30)21(29)19(13-28)32-24/h1,4-9,12,19,21-24,27-31H,2-3,10-11,13H2/t19-,21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxypropyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[4-fluoro-3-[[4-(3-hydroxypropyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 445.49 g/mol, XLogP of 1.27, 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-hydroxypropyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59740045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).