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

C14H16BrNO6 — CID 154592078

IUPAC(2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1O[C@@H](Oc2c[nH]c3cc(Br)ccc23)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H16BrNO6/c15-6-1-2-7-8(3-6)16-4-9(7)21-14-13(20)12(19)11(18)10(5-17)22-14/h1-4,10-14,16-20H,5H2/t10?,11-,12+,13?,14-/m1/s1
InChIKeyDXCQJWXOALABIM-OONHEIRLSA-N
MW374.19 g/mol
LogP0.11
Rot. Bonds3

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

(2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 154592078) has the molecular formula C14H16BrNO6 and a molecular weight of 374.19 g/mol. Its IUPAC name is (2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID154592078
Molecular FormulaC14H16BrNO6
Molecular Weight374.19 g/mol
Exact Mass373.02
IUPAC Name(2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1O[C@@H](Oc2c[nH]c3cc(Br)ccc23)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H16BrNO6/c15-6-1-2-7-8(3-6)16-4-9(7)21-14-13(20)12(19)11(18)10(5-17)22-14/h1-4,10-14,16-20H,5H2/t10?,11-,12+,13?,14-/m1/s1
InChIKeyDXCQJWXOALABIM-OONHEIRLSA-N
XLogP0.11
TPSA115.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 50.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51066631
(2S,3R,4R,5R,6S)-2-[(6-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 26470888
(2S,3R,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7567562
(2R,3S,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126969255
2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 4131401
(2S,3R,4S,5R)-2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10156539
(2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 100960338
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12001597
(2S,3R,4R,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15043175
(2S,4S,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46780889
(2R,3R,4R,5S,6S)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51403940
(2S,4S,5S)-2-[(7-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;5-bromo-3-methyl-1H-indole;6-bromo-3-methyl-1H-indole;7-bromo-3-methyl-1H-indole;5-chloro-3-methyl-1H-indole;6-chloro-3-methyl-1H-indole;7-chloro-3-methyl-1H-indole;3-methyl-1H-indole
CID 157078679

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 154592078) is (2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1O[C@@H](Oc2c[nH]c3cc(Br)ccc23)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DXCQJWXOALABIM-OONHEIRLSA-N. The full InChI is InChI=1S/C14H16BrNO6/c15-6-1-2-7-8(3-6)16-4-9(7)21-14-13(20)12(19)11(18)10(5-17)22-14/h1-4,10-14,16-20H,5H2/t10?,11-,12+,13?,14-/m1/s1.
What are the key properties of (2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 374.19 g/mol, XLogP of 0.11, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 154592078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).