(3S,4S,5S,6R)-3-[[3-[(3-fluoro-4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C22H24FNO7 — CID 91453405

IUPAC(3S,4S,5S,6R)-3-[[3-[(3-fluoro-4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCc1ccc(Cc2c[nH]c3cccc(O[C@]4(O)C(O)O[C@H](CO)[C@@H](O)[C@@H]4O)c23)cc1F
InChIInChI=1S/C22H24FNO7/c1-11-5-6-12(8-14(11)23)7-13-9-24-15-3-2-4-16(18(13)15)31-22(29)20(27)19(26)17(10-25)30-21(22)28/h2-6,8-9,17,19-21,24-29H,7,10H2,1H3/t17-,19-,20+,21?,22+/m1/s1
InChIKeyACFXOSCYQSVOGF-LAJURYSTSA-N
MW433.43 g/mol
LogP0.70
Rot. Bonds5

About (3S,4S,5S,6R)-3-[[3-[(3-fluoro-4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

(3S,4S,5S,6R)-3-[[3-[(3-fluoro-4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 91453405) has the molecular formula C22H24FNO7 and a molecular weight of 433.43 g/mol. Its IUPAC name is (3S,4S,5S,6R)-3-[[3-[(3-fluoro-4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(3S,4S,5S,6R)-3-[[3-[(3-fluoro-4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID91453405
Molecular FormulaC22H24FNO7
Molecular Weight433.43 g/mol
Exact Mass433.15
IUPAC Name(3S,4S,5S,6R)-3-[[3-[(3-fluoro-4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCc1ccc(Cc2c[nH]c3cccc(O[C@]4(O)C(O)O[C@H](CO)[C@@H](O)[C@@H]4O)c23)cc1F
InChIInChI=1S/C22H24FNO7/c1-11-5-6-12(8-14(11)23)7-13-9-24-15-3-2-4-16(18(13)15)31-22(29)20(27)19(26)17(10-25)30-21(22)28/h2-6,8-9,17,19-21,24-29H,7,10H2,1H3/t17-,19-,20+,21?,22+/m1/s1
InChIKeyACFXOSCYQSVOGF-LAJURYSTSA-N
XLogP0.70
TPSA135.40 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 50.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-3-[[3-[(3-fluoro-4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (3S,4S,5S,6R)-3-[[3-[(3-fluoro-4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 91453405) is (3S,4S,5S,6R)-3-[[3-[(3-fluoro-4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (3S,4S,5S,6R)-3-[[3-[(3-fluoro-4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (3S,4S,5S,6R)-3-[[3-[(3-fluoro-4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is Cc1ccc(Cc2c[nH]c3cccc(O[C@]4(O)C(O)O[C@H](CO)[C@@H](O)[C@@H]4O)c23)cc1F.
What is the InChIKey of (3S,4S,5S,6R)-3-[[3-[(3-fluoro-4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is ACFXOSCYQSVOGF-LAJURYSTSA-N. The full InChI is InChI=1S/C22H24FNO7/c1-11-5-6-12(8-14(11)23)7-13-9-24-15-3-2-4-16(18(13)15)31-22(29)20(27)19(26)17(10-25)30-21(22)28/h2-6,8-9,17,19-21,24-29H,7,10H2,1H3/t17-,19-,20+,21?,22+/m1/s1.
What are the key properties of (3S,4S,5S,6R)-3-[[3-[(3-fluoro-4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(3S,4S,5S,6R)-3-[[3-[(3-fluoro-4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 433.43 g/mol, XLogP of 0.70, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R)-3-[[3-[(3-fluoro-4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 91453405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).