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

C17H21BrClNO6S — CID 22964999

IUPAC(2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-2-propan-2-ylsulfanyl-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)Sc1[nH]c2ccc(Br)c(Cl)c2c1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H21BrClNO6S/c1-6(2)27-16-15(10-8(20-16)4-3-7(18)11(10)19)26-17-14(24)13(23)12(22)9(5-21)25-17/h3-4,6,9,12-14,17,20-24H,5H2,1-2H3/t9-,12+,13+,14-,17+/m1/s1
InChIKeyNBKOTIAXXVSXPM-OMWBYMHYSA-N
MW482.78 g/mol
LogP2.26
Rot. Bonds5

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

(2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-2-propan-2-ylsulfanyl-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 22964999) has the molecular formula C17H21BrClNO6S and a molecular weight of 482.78 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-2-propan-2-ylsulfanyl-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-2-propan-2-ylsulfanyl-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID22964999
Molecular FormulaC17H21BrClNO6S
Molecular Weight482.78 g/mol
Exact Mass481.00
IUPAC Name(2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-2-propan-2-ylsulfanyl-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)Sc1[nH]c2ccc(Br)c(Cl)c2c1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H21BrClNO6S/c1-6(2)27-16-15(10-8(20-16)4-3-7(18)11(10)19)26-17-14(24)13(23)12(22)9(5-21)25-17/h3-4,6,9,12-14,17,20-24H,5H2,1-2H3/t9-,12+,13+,14-,17+/m1/s1
InChIKeyNBKOTIAXXVSXPM-OMWBYMHYSA-N
XLogP2.26
TPSA115.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.78
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-2-propan-2-ylsulfanyl-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-2-propan-2-ylsulfanyl-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 22964999) is (2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-2-propan-2-ylsulfanyl-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-2-propan-2-ylsulfanyl-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-2-propan-2-ylsulfanyl-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)Sc1[nH]c2ccc(Br)c(Cl)c2c1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-2-propan-2-ylsulfanyl-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NBKOTIAXXVSXPM-OMWBYMHYSA-N. The full InChI is InChI=1S/C17H21BrClNO6S/c1-6(2)27-16-15(10-8(20-16)4-3-7(18)11(10)19)26-17-14(24)13(23)12(22)9(5-21)25-17/h3-4,6,9,12-14,17,20-24H,5H2,1-2H3/t9-,12+,13+,14-,17+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-2-propan-2-ylsulfanyl-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-2-propan-2-ylsulfanyl-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 482.78 g/mol, XLogP of 2.26, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-2-propan-2-ylsulfanyl-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 22964999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).