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

C24H29NO7 — CID 11282187

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[2-(4-methoxyphenyl)ethyl]-6-methyl-1H-indol-4-yl]oxy]oxane-3,4,5-triol
SMILESCOc1ccc(CCc2c[nH]c3cc(C)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIInChI=1S/C24H29NO7/c1-13-9-17-20(15(11-25-17)6-3-14-4-7-16(30-2)8-5-14)18(10-13)31-24-23(29)22(28)21(27)19(12-26)32-24/h4-5,7-11,19,21-29H,3,6,12H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
InChIKeyVJAWUCGYIXJOSI-PFKOEMKTSA-N
MW443.50 g/mol
LogP1.45
Rot. Bonds7

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

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[2-(4-methoxyphenyl)ethyl]-6-methyl-1H-indol-4-yl]oxy]oxane-3,4,5-triol (PubChem CID 11282187) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[2-(4-methoxyphenyl)ethyl]-6-methyl-1H-indol-4-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[2-(4-methoxyphenyl)ethyl]-6-methyl-1H-indol-4-yl]oxy]oxane-3,4,5-triol
PubChem CID11282187
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[2-(4-methoxyphenyl)ethyl]-6-methyl-1H-indol-4-yl]oxy]oxane-3,4,5-triol
SMILESCOc1ccc(CCc2c[nH]c3cc(C)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIInChI=1S/C24H29NO7/c1-13-9-17-20(15(11-25-17)6-3-14-4-7-16(30-2)8-5-14)18(10-13)31-24-23(29)22(28)21(27)19(12-26)32-24/h4-5,7-11,19,21-29H,3,6,12H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
InChIKeyVJAWUCGYIXJOSI-PFKOEMKTSA-N
XLogP1.45
TPSA124.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[2-(4-methoxyphenyl)ethyl]-6-methyl-1H-indol-4-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[2-(4-methoxyphenyl)ethyl]-6-methyl-1H-indol-4-yl]oxy]oxane-3,4,5-triol (CID 11282187) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[2-(4-methoxyphenyl)ethyl]-6-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-[2-(4-methoxyphenyl)ethyl]-6-methyl-1H-indol-4-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[2-(4-methoxyphenyl)ethyl]-6-methyl-1H-indol-4-yl]oxy]oxane-3,4,5-triol is COc1ccc(CCc2c[nH]c3cc(C)cc(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-[2-(4-methoxyphenyl)ethyl]-6-methyl-1H-indol-4-yl]oxy]oxane-3,4,5-triol?
The InChIKey is VJAWUCGYIXJOSI-PFKOEMKTSA-N. The full InChI is InChI=1S/C24H29NO7/c1-13-9-17-20(15(11-25-17)6-3-14-4-7-16(30-2)8-5-14)18(10-13)31-24-23(29)22(28)21(27)19(12-26)32-24/h4-5,7-11,19,21-29H,3,6,12H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[2-(4-methoxyphenyl)ethyl]-6-methyl-1H-indol-4-yl]oxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[2-(4-methoxyphenyl)ethyl]-6-methyl-1H-indol-4-yl]oxy]oxane-3,4,5-triol has a molecular weight of 443.50 g/mol, XLogP of 1.45, 7 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-[2-(4-methoxyphenyl)ethyl]-6-methyl-1H-indol-4-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 11282187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).