(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylindol-2-yl)methyl]phenyl]oxane-3,4,5-triol

C22H25NO5 — CID 58843565

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylindol-2-yl)methyl]phenyl]oxane-3,4,5-triol
SMILESCn1c(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc2ccccc21
InChIInChI=1S/C22H25NO5/c1-23-16(11-14-6-2-3-8-17(14)23)10-13-5-4-7-15(9-13)22-21(27)20(26)19(25)18(12-24)28-22/h2-9,11,18-22,24-27H,10,12H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyOMNBRIHTABQUQA-BDHVOXNPSA-N
MW383.44 g/mol
LogP1.28
Rot. Bonds4

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

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylindol-2-yl)methyl]phenyl]oxane-3,4,5-triol (PubChem CID 58843565) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylindol-2-yl)methyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylindol-2-yl)methyl]phenyl]oxane-3,4,5-triol
PubChem CID58843565
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylindol-2-yl)methyl]phenyl]oxane-3,4,5-triol
SMILESCn1c(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc2ccccc21
InChIInChI=1S/C22H25NO5/c1-23-16(11-14-6-2-3-8-17(14)23)10-13-5-4-7-15(9-13)22-21(27)20(26)19(25)18(12-24)28-22/h2-9,11,18-22,24-27H,10,12H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyOMNBRIHTABQUQA-BDHVOXNPSA-N
XLogP1.28
TPSA95.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylindol-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylindol-2-yl)methyl]phenyl]oxane-3,4,5-triol (CID 58843565) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylindol-2-yl)methyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylindol-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylindol-2-yl)methyl]phenyl]oxane-3,4,5-triol is Cn1c(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc2ccccc21.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylindol-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The InChIKey is OMNBRIHTABQUQA-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H25NO5/c1-23-16(11-14-6-2-3-8-17(14)23)10-13-5-4-7-15(9-13)22-21(27)20(26)19(25)18(12-24)28-22/h2-9,11,18-22,24-27H,10,12H2,1H3/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylindol-2-yl)methyl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylindol-2-yl)methyl]phenyl]oxane-3,4,5-triol has a molecular weight of 383.44 g/mol, XLogP of 1.28, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylindol-2-yl)methyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 58843565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).