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

C23H26FNO5 — CID 59739951

IUPAC(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-5-fluoroindol-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)c3ccc(F)cc23)cc1
InChIInChI=1S/C23H26FNO5/c1-2-13-3-5-14(6-4-13)9-15-11-25(18-8-7-16(24)10-17(15)18)23-22(29)21(28)20(27)19(12-26)30-23/h3-8,10-11,19-23,26-29H,2,9,12H2,1H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyUGXJSBUSWYZWCW-XNBWIAOKSA-N
MW415.46 g/mol
LogP1.91
Rot. Bonds5

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

(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-5-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59739951) has the molecular formula C23H26FNO5 and a molecular weight of 415.46 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-5-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-5-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59739951
Molecular FormulaC23H26FNO5
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-5-fluoroindol-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)c3ccc(F)cc23)cc1
InChIInChI=1S/C23H26FNO5/c1-2-13-3-5-14(6-4-13)9-15-11-25(18-8-7-16(24)10-17(15)18)23-22(29)21(28)20(27)19(12-26)30-23/h3-8,10-11,19-23,26-29H,2,9,12H2,1H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyUGXJSBUSWYZWCW-XNBWIAOKSA-N
XLogP1.91
TPSA95.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 51.91
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]-5-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-5-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59739951) is (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-5-fluoroindol-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]-5-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-5-fluoroindol-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)c3ccc(F)cc23)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-5-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UGXJSBUSWYZWCW-XNBWIAOKSA-N. The full InChI is InChI=1S/C23H26FNO5/c1-2-13-3-5-14(6-4-13)9-15-11-25(18-8-7-16(24)10-17(15)18)23-22(29)21(28)20(27)19(12-26)30-23/h3-8,10-11,19-23,26-29H,2,9,12H2,1H3/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-5-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-5-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 415.46 g/mol, XLogP of 1.91, 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]-5-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59739951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).