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

C22H25NO6S — CID 11177940

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-methylsulfanylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
SMILESCSc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIInChI=1S/C22H25NO6S/c1-30-14-7-5-12(6-8-14)9-13-10-23-15-3-2-4-16(18(13)15)28-22-21(27)20(26)19(25)17(11-24)29-22/h2-8,10,17,19-27H,9,11H2,1H3/t17-,19-,20+,21-,22-/m1/s1
InChIKeyGJPMFWJSNJAODK-MIUGBVLSSA-N
MW431.51 g/mol
LogP1.66
Rot. Bonds6

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

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-methylsulfanylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol (PubChem CID 11177940) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-methylsulfanylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-methylsulfanylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
PubChem CID11177940
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-methylsulfanylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
SMILESCSc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIInChI=1S/C22H25NO6S/c1-30-14-7-5-12(6-8-14)9-13-10-23-15-3-2-4-16(18(13)15)28-22-21(27)20(26)19(25)17(11-24)29-22/h2-8,10,17,19-27H,9,11H2,1H3/t17-,19-,20+,21-,22-/m1/s1
InChIKeyGJPMFWJSNJAODK-MIUGBVLSSA-N
XLogP1.66
TPSA115.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-Methoxyglucobrassicin
CID 656563
(2S,3R,4S,5S,6R)-2-(3-(4-(thiophen-3-yl)benzyl)-1H-indol-4-yloxy)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 11155568
(2S,3R,4S,5S,6R)-2-(3-(4-chlorobenzyl)-1H-indol-4-yloxy)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 11166046
(2S,3R,4S,5S,6R)-2-(3-(4-propylbenzyl)-1H-indol-4-yloxy)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 11166239
(2S,3R,4S,5S,6R)-2-(3-(4-ethylbenzyl)-1H-indol-4-yloxy)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 11177436
(2S,3R,4S,5S,6R)-2-[3-(2-Fluoro-biphenyl-4-ylmethyl)-1H-indol-4-yloxy]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol
CID 11236943
(2S,3R,4S,5S,6R)-2-(3-(4-methoxyphenethyl)-6-methyl-1H-indol-4-yloxy)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 11282187
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-(2-(naphthalen-2-yl)ethyl)-1H-indol-4-yloxy)-tetrahydro-2H-pyran-3,4,5-triol
CID 11305464
(2S,3R,4S,5S,6R)-2-(3-Biphenyl-4-ylmethyl-1H-indol-4-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol
CID 11328684
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-(naphthalen-2-ylmethyl)-1H-indol-4-yloxy)-tetrahydro-2H-pyran-3,4,5-triol
CID 11339528
(2R,3S,4S,5R,6S)-2-Hydroxymethyl-6-[3-(4-methyl-benzyl)-1H-indol-4-yloxy]-tetrahydro-pyran-3,4,5-triol
CID 11383983
(2S,3R,4S,5S,6R)-2-(3-(2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ethyl)-1H-indol-4-yloxy)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 11385553

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-methylsulfanylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-methylsulfanylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol (CID 11177940) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-methylsulfanylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-methylsulfanylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-methylsulfanylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol is CSc1ccc(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 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-methylsulfanylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol?
The InChIKey is GJPMFWJSNJAODK-MIUGBVLSSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-30-14-7-5-12(6-8-14)9-13-10-23-15-3-2-4-16(18(13)15)28-22-21(27)20(26)19(25)17(11-24)29-22/h2-8,10,17,19-27H,9,11H2,1H3/t17-,19-,20+,21-,22-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-methylsulfanylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-methylsulfanylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol has a molecular weight of 431.51 g/mol, XLogP of 1.66, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-methylsulfanylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 11177940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).