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

C24H29NO8 — CID 87471803

IUPAC(2R,3R,4S,5S,6R)-3-[[3-[2-(4-ethoxyphenyl)ethyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCCOc1ccc(CCc2c[nH]c3cccc(OO[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]4O)c23)cc1
InChIInChI=1S/C24H29NO8/c1-2-30-16-10-7-14(8-11-16)6-9-15-12-25-17-4-3-5-18(20(15)17)32-33-23-22(28)21(27)19(13-26)31-24(23)29/h3-5,7-8,10-12,19,21-29H,2,6,9,13H2,1H3/t19-,21-,22+,23-,24-/m1/s1
InChIKeyNZWUUABTVDGJIP-PFKOEMKTSA-N
MW459.50 g/mol
LogP1.46
Rot. Bonds9

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

(2R,3R,4S,5S,6R)-3-[[3-[2-(4-ethoxyphenyl)ethyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 87471803) has the molecular formula C24H29NO8 and a molecular weight of 459.50 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-3-[[3-[2-(4-ethoxyphenyl)ethyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-3-[[3-[2-(4-ethoxyphenyl)ethyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID87471803
Molecular FormulaC24H29NO8
Molecular Weight459.50 g/mol
Exact Mass459.19
IUPAC Name(2R,3R,4S,5S,6R)-3-[[3-[2-(4-ethoxyphenyl)ethyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCCOc1ccc(CCc2c[nH]c3cccc(OO[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]4O)c23)cc1
InChIInChI=1S/C24H29NO8/c1-2-30-16-10-7-14(8-11-16)6-9-15-12-25-17-4-3-5-18(20(15)17)32-33-23-22(28)21(27)19(13-26)31-24(23)29/h3-5,7-8,10-12,19,21-29H,2,6,9,13H2,1H3/t19-,21-,22+,23-,24-/m1/s1
InChIKeyNZWUUABTVDGJIP-PFKOEMKTSA-N
XLogP1.46
TPSA133.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-3-[[3-[2-(4-ethoxyphenyl)ethyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-3-[[3-[2-(4-ethoxyphenyl)ethyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (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) is (2R,3R,4S,5S,6R)-3-[[3-[2-(4-ethoxyphenyl)ethyl]-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-[2-(4-ethoxyphenyl)ethyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-3-[[3-[2-(4-ethoxyphenyl)ethyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol is CCOc1ccc(CCc2c[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-[2-(4-ethoxyphenyl)ethyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is NZWUUABTVDGJIP-PFKOEMKTSA-N. The full InChI is InChI=1S/C24H29NO8/c1-2-30-16-10-7-14(8-11-16)6-9-15-12-25-17-4-3-5-18(20(15)17)32-33-23-22(28)21(27)19(13-26)31-24(23)29/h3-5,7-8,10-12,19,21-29H,2,6,9,13H2,1H3/t19-,21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-3-[[3-[2-(4-ethoxyphenyl)ethyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol?
(2R,3R,4S,5S,6R)-3-[[3-[2-(4-ethoxyphenyl)ethyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 459.50 g/mol, XLogP of 1.46, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-3-[[3-[2-(4-ethoxyphenyl)ethyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 87471803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).