(3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol

C13H13BrClNO5 — CID 68791478

IUPAC(3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@H]1O
InChIInChI=1S/C13H13BrClNO5/c14-5-1-2-6-9(10(5)15)7(3-16-6)20-13-12(19)11(18)8(4-17)21-13/h1-3,8,11-13,16-19H,4H2/t8-,11+,12-,13?/m1/s1
InChIKeyRYLVNYDICPAOQR-ZBYSMGLXSA-N
MW378.61 g/mol
LogP1.40
Rot. Bonds3

About (3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 68791478) has the molecular formula C13H13BrClNO5 and a molecular weight of 378.61 g/mol. Its IUPAC name is (3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID68791478
Molecular FormulaC13H13BrClNO5
Molecular Weight378.61 g/mol
Exact Mass376.97
IUPAC Name(3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@H]1O
InChIInChI=1S/C13H13BrClNO5/c14-5-1-2-6-9(10(5)15)7(3-16-6)20-13-12(19)11(18)8(4-17)21-13/h1-3,8,11-13,16-19H,4H2/t8-,11+,12-,13?/m1/s1
InChIKeyRYLVNYDICPAOQR-ZBYSMGLXSA-N
XLogP1.40
TPSA94.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
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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Related Compounds

(2R,3S,4R,5S)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 124930871
(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
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171921283
(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98046450
N-[(2S,3R,4S,5S,6S)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 26470564
(2S,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-methyloxane-3,4,5-triol
CID 24801958
(2S,3R,4R,5S)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 139627498
(2R,3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol
CID 26470689
(3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 67960786
6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 4156542

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol (CID 68791478) is (3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1OC(Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is RYLVNYDICPAOQR-ZBYSMGLXSA-N. The full InChI is InChI=1S/C13H13BrClNO5/c14-5-1-2-6-9(10(5)15)7(3-16-6)20-13-12(19)11(18)8(4-17)21-13/h1-3,8,11-13,16-19H,4H2/t8-,11+,12-,13?/m1/s1.
What are the key properties of (3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 378.61 g/mol, XLogP of 1.40, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 68791478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).