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

C27H26FNO6 — CID 11236943

IUPAC(2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(-c5ccccc5)c(F)c4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H26FNO6/c28-19-12-15(9-10-18(19)16-5-2-1-3-6-16)11-17-13-29-20-7-4-8-21(23(17)20)34-27-26(33)25(32)24(31)22(14-30)35-27/h1-10,12-13,22,24-27,29-33H,11,14H2/t22-,24-,25+,26-,27-/m1/s1
InChIKeyWLCPFLRMTKFILZ-UIKHAHSZSA-N
MW479.50 g/mol
LogP2.74
Rot. Bonds6

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

(2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11236943) has the molecular formula C27H26FNO6 and a molecular weight of 479.50 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11236943
Molecular FormulaC27H26FNO6
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name(2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(-c5ccccc5)c(F)c4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H26FNO6/c28-19-12-15(9-10-18(19)16-5-2-1-3-6-16)11-17-13-29-20-7-4-8-21(23(17)20)34-27-26(33)25(32)24(31)22(14-30)35-27/h1-10,12-13,22,24-27,29-33H,11,14H2/t22-,24-,25+,26-,27-/m1/s1
InChIKeyWLCPFLRMTKFILZ-UIKHAHSZSA-N
XLogP2.74
TPSA115.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11236943) is (2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(-c5ccccc5)c(F)c4)c23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WLCPFLRMTKFILZ-UIKHAHSZSA-N. The full InChI is InChI=1S/C27H26FNO6/c28-19-12-15(9-10-18(19)16-5-2-1-3-6-16)11-17-13-29-20-7-4-8-21(23(17)20)34-27-26(33)25(32)24(31)22(14-30)35-27/h1-10,12-13,22,24-27,29-33H,11,14H2/t22-,24-,25+,26-,27-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 479.50 g/mol, XLogP of 2.74, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-phenylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11236943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).