(2R,3R,4S,5S,6R)-2-(5-bromo-4-chloro-1-methylindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C15H17BrClNO6 — CID 68642223

IUPAC(2R,3R,4S,5S,6R)-2-(5-bromo-4-chloro-1-methylindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCn1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(Cl)c(Br)ccc21
InChIInChI=1S/C15H17BrClNO6/c1-18-4-8(10-7(18)3-2-6(16)11(10)17)23-15-14(22)13(21)12(20)9(5-19)24-15/h2-4,9,12-15,19-22H,5H2,1H3/t9-,12-,13+,14-,15+/m1/s1
InChIKeyQBIIOWIESYZUNK-CEVLRCNZSA-N
MW422.66 g/mol
LogP0.77
Rot. Bonds3

About (2R,3R,4S,5S,6R)-2-(5-bromo-4-chloro-1-methylindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-(5-bromo-4-chloro-1-methylindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 68642223) has the molecular formula C15H17BrClNO6 and a molecular weight of 422.66 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-(5-bromo-4-chloro-1-methylindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-(5-bromo-4-chloro-1-methylindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID68642223
Molecular FormulaC15H17BrClNO6
Molecular Weight422.66 g/mol
Exact Mass420.99
IUPAC Name(2R,3R,4S,5S,6R)-2-(5-bromo-4-chloro-1-methylindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCn1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(Cl)c(Br)ccc21
InChIInChI=1S/C15H17BrClNO6/c1-18-4-8(10-7(18)3-2-6(16)11(10)17)23-15-14(22)13(21)12(20)9(5-19)24-15/h2-4,9,12-15,19-22H,5H2,1H3/t9-,12-,13+,14-,15+/m1/s1
InChIKeyQBIIOWIESYZUNK-CEVLRCNZSA-N
XLogP0.77
TPSA104.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.66
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5S,6R)-2-(5-bromo-4-chloro-1-methylindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[5-bromo-4-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone
CID 66608150
(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,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46780889
(2S,3R,4R,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15043175
(3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 68791478
(2R,3S,4R,5S)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 124930871
N-[(2S,4R,5S)-2-(1-acetyl-5-bromo-4-chloroindol-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 168830766
(2S,3R,4S,5R)-2-(6-bromo-1-methylindol-3-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 10109020
[2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone
CID 174647294
(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
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-(5-bromo-4-chloro-1-methylindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-(5-bromo-4-chloro-1-methylindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 68642223) is (2R,3R,4S,5S,6R)-2-(5-bromo-4-chloro-1-methylindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-(5-bromo-4-chloro-1-methylindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-(5-bromo-4-chloro-1-methylindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol is Cn1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(Cl)c(Br)ccc21.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-(5-bromo-4-chloro-1-methylindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QBIIOWIESYZUNK-CEVLRCNZSA-N. The full InChI is InChI=1S/C15H17BrClNO6/c1-18-4-8(10-7(18)3-2-6(16)11(10)17)23-15-14(22)13(21)12(20)9(5-19)24-15/h2-4,9,12-15,19-22H,5H2,1H3/t9-,12-,13+,14-,15+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-(5-bromo-4-chloro-1-methylindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-(5-bromo-4-chloro-1-methylindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 422.66 g/mol, XLogP of 0.77, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-(5-bromo-4-chloro-1-methylindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 68642223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).