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

C23H27NO7 — CID 87470504

IUPAC(2R,3R,4S,5S,6R)-3-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCCc1ccc(Cc2c[nH]c3cccc(OO[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]4O)c23)cc1
InChIInChI=1S/C23H27NO7/c1-2-13-6-8-14(9-7-13)10-15-11-24-16-4-3-5-17(19(15)16)30-31-22-21(27)20(26)18(12-25)29-23(22)28/h3-9,11,18,20-28H,2,10,12H2,1H3/t18-,20-,21+,22-,23-/m1/s1
InChIKeyJLSNOROAWRHQSR-DODNOZFWSA-N
MW429.47 g/mol
LogP1.43
Rot. Bonds7

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

(2R,3R,4S,5S,6R)-3-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 87470504) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-3-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-3-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID87470504
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name(2R,3R,4S,5S,6R)-3-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCCc1ccc(Cc2c[nH]c3cccc(OO[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]4O)c23)cc1
InChIInChI=1S/C23H27NO7/c1-2-13-6-8-14(9-7-13)10-15-11-24-16-4-3-5-17(19(15)16)30-31-22-21(27)20(26)18(12-25)29-23(22)28/h3-9,11,18,20-28H,2,10,12H2,1H3/t18-,20-,21+,22-,23-/m1/s1
InChIKeyJLSNOROAWRHQSR-DODNOZFWSA-N
XLogP1.43
TPSA124.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5S,6R)-3-[[3-[2-(4-ethoxyphenyl)ethyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 87471803
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
CID 11383983
(2S,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-6-fluoro-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11201278
[(2R,3S,4S,5R,6S)-6-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 11476955
(2S,3R,4S,5S,6R)-2-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11396365
[(2R,3S,4S,5R,6R)-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]peroxy]-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 87471332
(2S,3R,4S,5S,6R)-2-[[6-chloro-3-[(4-methylphenyl)methyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71022668
(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
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
2-(hydroxymethyl)-6-[[3-[2-[methyl(propyl)amino]ethyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
CID 170690559
(2R,3S,4R,6S)-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-(hydroxymethyl)oxane-3,4-diol
CID 170387160

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-3-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-3-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol (CID 87470504) is (2R,3R,4S,5S,6R)-3-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-3-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-3-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol is CCc1ccc(Cc2c[nH]c3cccc(OO[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]4O)c23)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-3-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is JLSNOROAWRHQSR-DODNOZFWSA-N. The full InChI is InChI=1S/C23H27NO7/c1-2-13-6-8-14(9-7-13)10-15-11-24-16-4-3-5-17(19(15)16)30-31-22-21(27)20(26)18(12-25)29-23(22)28/h3-9,11,18,20-28H,2,10,12H2,1H3/t18-,20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-3-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol?
(2R,3R,4S,5S,6R)-3-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 429.47 g/mol, XLogP of 1.43, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-3-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 87470504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).