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

C22H24FNO6 — CID 59739962

IUPAC(2R,3R,4S,5S,6R)-2-[3-[(2-fluoro-4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc23)c(F)c1
InChIInChI=1S/C22H24FNO6/c1-29-14-7-6-12(16(23)9-14)8-13-10-24(17-5-3-2-4-15(13)17)22-21(28)20(27)19(26)18(11-25)30-22/h2-7,9-10,18-22,25-28H,8,11H2,1H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyNBSCEMICRHPRGD-QMCAAQAGSA-N
MW417.43 g/mol
LogP1.35
Rot. Bonds5

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

(2R,3R,4S,5S,6R)-2-[3-[(2-fluoro-4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59739962) has the molecular formula C22H24FNO6 and a molecular weight of 417.43 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[3-[(2-fluoro-4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[3-[(2-fluoro-4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59739962
Molecular FormulaC22H24FNO6
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name(2R,3R,4S,5S,6R)-2-[3-[(2-fluoro-4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc23)c(F)c1
InChIInChI=1S/C22H24FNO6/c1-29-14-7-6-12(16(23)9-14)8-13-10-24(17-5-3-2-4-15(13)17)22-21(28)20(27)19(26)18(11-25)30-22/h2-7,9-10,18-22,25-28H,8,11H2,1H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyNBSCEMICRHPRGD-QMCAAQAGSA-N
XLogP1.35
TPSA104.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 51.35
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-[(2-fluoro-4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[3-[(2-fluoro-4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59739962) is (2R,3R,4S,5S,6R)-2-[3-[(2-fluoro-4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[3-[(2-fluoro-4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[3-[(2-fluoro-4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc23)c(F)c1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[3-[(2-fluoro-4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NBSCEMICRHPRGD-QMCAAQAGSA-N. The full InChI is InChI=1S/C22H24FNO6/c1-29-14-7-6-12(16(23)9-14)8-13-10-24(17-5-3-2-4-15(13)17)22-21(28)20(27)19(26)18(11-25)30-22/h2-7,9-10,18-22,25-28H,8,11H2,1H3/t18-,19-,20+,21-,22-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[3-[(2-fluoro-4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[3-[(2-fluoro-4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 417.43 g/mol, XLogP of 1.35, 5 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-[(2-fluoro-4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59739962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).