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

C23H25ClFNO6 — CID 59740117

IUPAC(2R,3R,4S,5S,6R)-2-[6-chloro-3-[(4-ethoxy-2-fluorophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cc(Cl)ccc23)c(F)c1
InChIInChI=1S/C23H25ClFNO6/c1-2-31-15-5-3-12(17(25)9-15)7-13-10-26(18-8-14(24)4-6-16(13)18)23-22(30)21(29)20(28)19(11-27)32-23/h3-6,8-10,19-23,27-30H,2,7,11H2,1H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyWRJSJJJPVHOXDL-XNBWIAOKSA-N
MW465.91 g/mol
LogP2.40
Rot. Bonds6

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

(2R,3R,4S,5S,6R)-2-[6-chloro-3-[(4-ethoxy-2-fluorophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59740117) has the molecular formula C23H25ClFNO6 and a molecular weight of 465.91 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[6-chloro-3-[(4-ethoxy-2-fluorophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[6-chloro-3-[(4-ethoxy-2-fluorophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59740117
Molecular FormulaC23H25ClFNO6
Molecular Weight465.91 g/mol
Exact Mass465.14
IUPAC Name(2R,3R,4S,5S,6R)-2-[6-chloro-3-[(4-ethoxy-2-fluorophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cc(Cl)ccc23)c(F)c1
InChIInChI=1S/C23H25ClFNO6/c1-2-31-15-5-3-12(17(25)9-15)7-13-10-26(18-8-14(24)4-6-16(13)18)23-22(30)21(29)20(28)19(11-27)32-23/h3-6,8-10,19-23,27-30H,2,7,11H2,1H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyWRJSJJJPVHOXDL-XNBWIAOKSA-N
XLogP2.40
TPSA104.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5S,6R)-2-[6-chloro-3-[(4-ethoxy-2-fluorophenyl)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-[6-chloro-3-[(4-ethoxy-2-fluorophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[6-chloro-3-[(4-ethoxy-2-fluorophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59740117) is (2R,3R,4S,5S,6R)-2-[6-chloro-3-[(4-ethoxy-2-fluorophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[6-chloro-3-[(4-ethoxy-2-fluorophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[6-chloro-3-[(4-ethoxy-2-fluorophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cc(Cl)ccc23)c(F)c1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[6-chloro-3-[(4-ethoxy-2-fluorophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WRJSJJJPVHOXDL-XNBWIAOKSA-N. The full InChI is InChI=1S/C23H25ClFNO6/c1-2-31-15-5-3-12(17(25)9-15)7-13-10-26(18-8-14(24)4-6-16(13)18)23-22(30)21(29)20(28)19(11-27)32-23/h3-6,8-10,19-23,27-30H,2,7,11H2,1H3/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[6-chloro-3-[(4-ethoxy-2-fluorophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[6-chloro-3-[(4-ethoxy-2-fluorophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 465.91 g/mol, XLogP of 2.40, 6 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-[6-chloro-3-[(4-ethoxy-2-fluorophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59740117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).