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

C23H27NO6 — CID 11177436

IUPAC(2S,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIInChI=1S/C23H27NO6/c1-2-13-6-8-14(9-7-13)10-15-11-24-16-4-3-5-17(19(15)16)29-23-22(28)21(27)20(26)18(12-25)30-23/h3-9,11,18,20-28H,2,10,12H2,1H3/t18-,20-,21+,22-,23-/m1/s1
InChIKeyFWPHIPHSHQVZAQ-DODNOZFWSA-N
MW413.47 g/mol
LogP1.50
Rot. Bonds6

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

(2S,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11177436) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11177436
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(2S,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIInChI=1S/C23H27NO6/c1-2-13-6-8-14(9-7-13)10-15-11-24-16-4-3-5-17(19(15)16)29-23-22(28)21(27)20(26)18(12-25)30-23/h3-9,11,18,20-28H,2,10,12H2,1H3/t18-,20-,21+,22-,23-/m1/s1
InChIKeyFWPHIPHSHQVZAQ-DODNOZFWSA-N
XLogP1.50
TPSA115.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11177436) is (2S,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)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-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is FWPHIPHSHQVZAQ-DODNOZFWSA-N. The full InChI is InChI=1S/C23H27NO6/c1-2-13-6-8-14(9-7-13)10-15-11-24-16-4-3-5-17(19(15)16)29-23-22(28)21(27)20(26)18(12-25)30-23/h3-9,11,18,20-28H,2,10,12H2,1H3/t18-,20-,21+,22-,23-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 413.47 g/mol, XLogP of 1.50, 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-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11177436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).