(2R,3R,4S,5R)-2-(3-benzyl-6-fluoroindol-1-yl)oxane-3,4,5-triol

C20H20FNO4 — CID 50993303

IUPAC(2R,3R,4S,5R)-2-(3-benzyl-6-fluoroindol-1-yl)oxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccccc3)c3ccc(F)cc32)OC[C@H]1O
InChIInChI=1S/C20H20FNO4/c21-14-6-7-15-13(8-12-4-2-1-3-5-12)10-22(16(15)9-14)20-19(25)18(24)17(23)11-26-20/h1-7,9-10,17-20,23-25H,8,11H2/t17-,18+,19-,20-/m1/s1
InChIKeyVPTFQBLGEANCOS-IYWMVGAKSA-N
MW357.38 g/mol
LogP1.98
Rot. Bonds3

About (2R,3R,4S,5R)-2-(3-benzyl-6-fluoroindol-1-yl)oxane-3,4,5-triol

(2R,3R,4S,5R)-2-(3-benzyl-6-fluoroindol-1-yl)oxane-3,4,5-triol (PubChem CID 50993303) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(3-benzyl-6-fluoroindol-1-yl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(3-benzyl-6-fluoroindol-1-yl)oxane-3,4,5-triol
PubChem CID50993303
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name(2R,3R,4S,5R)-2-(3-benzyl-6-fluoroindol-1-yl)oxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccccc3)c3ccc(F)cc32)OC[C@H]1O
InChIInChI=1S/C20H20FNO4/c21-14-6-7-15-13(8-12-4-2-1-3-5-12)10-22(16(15)9-14)20-19(25)18(24)17(23)11-26-20/h1-7,9-10,17-20,23-25H,8,11H2/t17-,18+,19-,20-/m1/s1
InChIKeyVPTFQBLGEANCOS-IYWMVGAKSA-N
XLogP1.98
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(3-benzyl-6-fluoroindol-1-yl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R)-2-(3-benzyl-6-fluoroindol-1-yl)oxane-3,4,5-triol (CID 50993303) is (2R,3R,4S,5R)-2-(3-benzyl-6-fluoroindol-1-yl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(3-benzyl-6-fluoroindol-1-yl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R)-2-(3-benzyl-6-fluoroindol-1-yl)oxane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccccc3)c3ccc(F)cc32)OC[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(3-benzyl-6-fluoroindol-1-yl)oxane-3,4,5-triol?
The InChIKey is VPTFQBLGEANCOS-IYWMVGAKSA-N. The full InChI is InChI=1S/C20H20FNO4/c21-14-6-7-15-13(8-12-4-2-1-3-5-12)10-22(16(15)9-14)20-19(25)18(24)17(23)11-26-20/h1-7,9-10,17-20,23-25H,8,11H2/t17-,18+,19-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(3-benzyl-6-fluoroindol-1-yl)oxane-3,4,5-triol?
(2R,3R,4S,5R)-2-(3-benzyl-6-fluoroindol-1-yl)oxane-3,4,5-triol has a molecular weight of 357.38 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(3-benzyl-6-fluoroindol-1-yl)oxane-3,4,5-triol is sourced from PubChem (CID 50993303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).