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

C14H16BrNO6 — CID 51066631

IUPAC(2S,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1O[C@@H](Oc2c[nH]c3ccc(Br)cc23)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H16BrNO6/c15-6-1-2-8-7(3-6)9(4-16-8)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+/m0/s1
InChIKeyLINMATFDVHBYOS-NNIHONCDSA-N
MW374.19 g/mol
LogP0.11
Rot. Bonds3

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

(2S,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 51066631) has the molecular formula C14H16BrNO6 and a molecular weight of 374.19 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID51066631
Molecular FormulaC14H16BrNO6
Molecular Weight374.19 g/mol
Exact Mass373.02
IUPAC Name(2S,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1O[C@@H](Oc2c[nH]c3ccc(Br)cc23)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H16BrNO6/c15-6-1-2-8-7(3-6)9(4-16-8)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+/m0/s1
InChIKeyLINMATFDVHBYOS-NNIHONCDSA-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

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Related Compounds

(2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154592078
(2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 100960338
2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 4131401
(2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 95566279
(2S,3R,4S,5R)-2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10156539
(2S,3R,4R,5R,6S)-2-[(6-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 26470888
(2R,3S,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126969255
(2S,3R,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7567562
(3R,4S,5R,6R)-2-(5-bromo-2-chloro-1-deuterioindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91201997
(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,3R,4R,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15043175

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 51066631) is (2S,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1O[C@@H](Oc2c[nH]c3ccc(Br)cc23)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LINMATFDVHBYOS-NNIHONCDSA-N. The full InChI is InChI=1S/C14H16BrNO6/c15-6-1-2-8-7(3-6)9(4-16-8)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+/m0/s1.
What are the key properties of (2S,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4S,5R)-2-[(5-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,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 51066631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).