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

C25H25NO6S — CID 11155568

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-thiophen-3-ylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(-c5ccsc5)cc4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H25NO6S/c27-12-20-22(28)23(29)24(30)25(32-20)31-19-3-1-2-18-21(19)17(11-26-18)10-14-4-6-15(7-5-14)16-8-9-33-13-16/h1-9,11,13,20,22-30H,10,12H2/t20-,22-,23+,24-,25-/m1/s1
InChIKeyQJEODDZMVLCHPR-PRDVQWLOSA-N
MW467.54 g/mol
LogP2.67
Rot. Bonds6

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

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-thiophen-3-ylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol (PubChem CID 11155568) has the molecular formula C25H25NO6S and a molecular weight of 467.54 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-thiophen-3-ylphenyl)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-thiophen-3-ylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
PubChem CID11155568
Molecular FormulaC25H25NO6S
Molecular Weight467.54 g/mol
Exact Mass467.14
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-thiophen-3-ylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(-c5ccsc5)cc4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H25NO6S/c27-12-20-22(28)23(29)24(30)25(32-20)31-19-3-1-2-18-21(19)17(11-26-18)10-14-4-6-15(7-5-14)16-8-9-33-13-16/h1-9,11,13,20,22-30H,10,12H2/t20-,22-,23+,24-,25-/m1/s1
InChIKeyQJEODDZMVLCHPR-PRDVQWLOSA-N
XLogP2.67
TPSA115.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-thiophen-3-ylphenyl)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-[(4-thiophen-3-ylphenyl)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-thiophen-3-ylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol (CID 11155568) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-thiophen-3-ylphenyl)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-thiophen-3-ylphenyl)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-thiophen-3-ylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(-c5ccsc5)cc4)c23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-thiophen-3-ylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol?
The InChIKey is QJEODDZMVLCHPR-PRDVQWLOSA-N. The full InChI is InChI=1S/C25H25NO6S/c27-12-20-22(28)23(29)24(30)25(32-20)31-19-3-1-2-18-21(19)17(11-26-18)10-14-4-6-15(7-5-14)16-8-9-33-13-16/h1-9,11,13,20,22-30H,10,12H2/t20-,22-,23+,24-,25-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-thiophen-3-ylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[(4-thiophen-3-ylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol has a molecular weight of 467.54 g/mol, XLogP of 2.67, 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-thiophen-3-ylphenyl)methyl]-1H-indol-4-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 11155568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).