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

C25H26N2O5S — CID 67197480

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-2-ylthiophen-2-yl)methyl]indol-1-yl]oxane-3,4,5-triol
SMILESCc1cccc2c1c(Cc1ccc(-c3ccccn3)s1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H26N2O5S/c1-14-5-4-7-18-21(14)15(11-16-8-9-20(33-16)17-6-2-3-10-26-17)12-27(18)25-24(31)23(30)22(29)19(13-28)32-25/h2-10,12,19,22-25,28-31H,11,13H2,1H3/t19-,22-,23+,24-,25-/m1/s1
InChIKeyPHLVRLQCODGCHU-HYOIWIKGSA-N
MW466.56 g/mol
LogP2.64
Rot. Bonds5

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

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-2-ylthiophen-2-yl)methyl]indol-1-yl]oxane-3,4,5-triol (PubChem CID 67197480) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-2-ylthiophen-2-yl)methyl]indol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-2-ylthiophen-2-yl)methyl]indol-1-yl]oxane-3,4,5-triol
PubChem CID67197480
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-2-ylthiophen-2-yl)methyl]indol-1-yl]oxane-3,4,5-triol
SMILESCc1cccc2c1c(Cc1ccc(-c3ccccn3)s1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H26N2O5S/c1-14-5-4-7-18-21(14)15(11-16-8-9-20(33-16)17-6-2-3-10-26-17)12-27(18)25-24(31)23(30)22(29)19(13-28)32-25/h2-10,12,19,22-25,28-31H,11,13H2,1H3/t19-,22-,23+,24-,25-/m1/s1
InChIKeyPHLVRLQCODGCHU-HYOIWIKGSA-N
XLogP2.64
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-2-ylthiophen-2-yl)methyl]indol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-2-ylthiophen-2-yl)methyl]indol-1-yl]oxane-3,4,5-triol (CID 67197480) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-2-ylthiophen-2-yl)methyl]indol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-2-ylthiophen-2-yl)methyl]indol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-2-ylthiophen-2-yl)methyl]indol-1-yl]oxane-3,4,5-triol is Cc1cccc2c1c(Cc1ccc(-c3ccccn3)s1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-2-ylthiophen-2-yl)methyl]indol-1-yl]oxane-3,4,5-triol?
The InChIKey is PHLVRLQCODGCHU-HYOIWIKGSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-14-5-4-7-18-21(14)15(11-16-8-9-20(33-16)17-6-2-3-10-26-17)12-27(18)25-24(31)23(30)22(29)19(13-28)32-25/h2-10,12,19,22-25,28-31H,11,13H2,1H3/t19-,22-,23+,24-,25-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-2-ylthiophen-2-yl)methyl]indol-1-yl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-2-ylthiophen-2-yl)methyl]indol-1-yl]oxane-3,4,5-triol has a molecular weight of 466.56 g/mol, XLogP of 2.64, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-pyridin-2-ylthiophen-2-yl)methyl]indol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 67197480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).