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

C13H13BrClNO5 — CID 26470689

IUPAC(2R,3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol
SMILESO[C@H]1[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)OC[C@@H](O)[C@H]1O
InChIInChI=1S/C13H13BrClNO5/c14-5-1-2-6-9(10(5)15)8(3-16-6)21-13-12(19)11(18)7(17)4-20-13/h1-3,7,11-13,16-19H,4H2/t7-,11-,12-,13-/m1/s1
InChIKeyLXVCKAHHHVVOJV-PIZZUKIDSA-N
MW378.61 g/mol
LogP1.40
Rot. Bonds2

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

(2R,3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol (PubChem CID 26470689) has the molecular formula C13H13BrClNO5 and a molecular weight of 378.61 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol
PubChem CID26470689
Molecular FormulaC13H13BrClNO5
Molecular Weight378.61 g/mol
Exact Mass376.97
IUPAC Name(2R,3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol
SMILESO[C@H]1[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)OC[C@@H](O)[C@H]1O
InChIInChI=1S/C13H13BrClNO5/c14-5-1-2-6-9(10(5)15)8(3-16-6)21-13-12(19)11(18)7(17)4-20-13/h1-3,7,11-13,16-19H,4H2/t7-,11-,12-,13-/m1/s1
InChIKeyLXVCKAHHHVVOJV-PIZZUKIDSA-N
XLogP1.40
TPSA94.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.61
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol (CID 26470689) is (2R,3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol is O[C@H]1[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)OC[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol?
The InChIKey is LXVCKAHHHVVOJV-PIZZUKIDSA-N. The full InChI is InChI=1S/C13H13BrClNO5/c14-5-1-2-6-9(10(5)15)8(3-16-6)21-13-12(19)11(18)7(17)4-20-13/h1-3,7,11-13,16-19H,4H2/t7-,11-,12-,13-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol?
(2R,3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol has a molecular weight of 378.61 g/mol, XLogP of 1.40, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol is sourced from PubChem (CID 26470689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).