(2S,3S,4R,5S)-6-bromo-5-chloro-4-(3-hydroxyindol-3-yl)oxane-2,3,4,5-tetrol

C13H13BrClNO6 — CID 175240839

IUPAC(2S,3S,4R,5S)-6-bromo-5-chloro-4-(3-hydroxyindol-3-yl)oxane-2,3,4,5-tetrol
SMILESO[C@@H]1[C@@H](O)OC(Br)[C@@](O)(Cl)[C@]1(O)C1(O)C=Nc2ccccc21
InChIInChI=1S/C13H13BrClNO6/c14-10-13(15,21)12(20,8(17)9(18)22-10)11(19)5-16-7-4-2-1-3-6(7)11/h1-5,8-10,17-21H/t8-,9+,10?,11?,12-,13+/m1/s1
InChIKeyKLGXKUORWXKFLB-PMMROLBOSA-N
MW394.61 g/mol
LogP-0.32
Rot. Bonds1

About (2S,3S,4R,5S)-6-bromo-5-chloro-4-(3-hydroxyindol-3-yl)oxane-2,3,4,5-tetrol

(2S,3S,4R,5S)-6-bromo-5-chloro-4-(3-hydroxyindol-3-yl)oxane-2,3,4,5-tetrol (PubChem CID 175240839) has the molecular formula C13H13BrClNO6 and a molecular weight of 394.61 g/mol. Its IUPAC name is (2S,3S,4R,5S)-6-bromo-5-chloro-4-(3-hydroxyindol-3-yl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-6-bromo-5-chloro-4-(3-hydroxyindol-3-yl)oxane-2,3,4,5-tetrol
PubChem CID175240839
Molecular FormulaC13H13BrClNO6
Molecular Weight394.61 g/mol
Exact Mass392.96
IUPAC Name(2S,3S,4R,5S)-6-bromo-5-chloro-4-(3-hydroxyindol-3-yl)oxane-2,3,4,5-tetrol
SMILESO[C@@H]1[C@@H](O)OC(Br)[C@@](O)(Cl)[C@]1(O)C1(O)C=Nc2ccccc21
InChIInChI=1S/C13H13BrClNO6/c14-10-13(15,21)12(20,8(17)9(18)22-10)11(19)5-16-7-4-2-1-3-6(7)11/h1-5,8-10,17-21H/t8-,9+,10?,11?,12-,13+/m1/s1
InChIKeyKLGXKUORWXKFLB-PMMROLBOSA-N
XLogP-0.32
TPSA122.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 5-0.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5S)-6-bromo-5-chloro-4-(3-hydroxyindol-3-yl)oxane-2,3,4,5-tetrol with MolForge

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

Launch Full Analysis

Related Compounds

(2S,3S,4S,5S,6R)-4-chloro-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylic acid
CID 174814474
(2S,3S,4R,5S,6S)-6-chloro-4-(3-hydroxyindol-3-yl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 174814465
3-bromoindol-3-ol
CID 68520694
cyclohexyl (2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylate
CID 174704188
3,3-difluoroindole;hydrochloride
CID 172824632
2-phenylspiro[cyclopentane-1,3'-indole]
CID 78152438
(3-iodoindol-3-yl)-trimethylazanium
CID 174515957
(3-hydroxyindol-3-yl) hydrogen sulfate
CID 174968996
spiro[aziridine-2,3'-indole]
CID 173099784
3-[chloro(fluoro)methyl]-3-methylindole
CID 12518968
3-iodo-3-phenylindole
CID 175211436
3,3-didodecylindole
CID 174831369

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-6-bromo-5-chloro-4-(3-hydroxyindol-3-yl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3S,4R,5S)-6-bromo-5-chloro-4-(3-hydroxyindol-3-yl)oxane-2,3,4,5-tetrol (CID 175240839) is (2S,3S,4R,5S)-6-bromo-5-chloro-4-(3-hydroxyindol-3-yl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3S,4R,5S)-6-bromo-5-chloro-4-(3-hydroxyindol-3-yl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3S,4R,5S)-6-bromo-5-chloro-4-(3-hydroxyindol-3-yl)oxane-2,3,4,5-tetrol is O[C@@H]1[C@@H](O)OC(Br)[C@@](O)(Cl)[C@]1(O)C1(O)C=Nc2ccccc21.
What is the InChIKey of (2S,3S,4R,5S)-6-bromo-5-chloro-4-(3-hydroxyindol-3-yl)oxane-2,3,4,5-tetrol?
The InChIKey is KLGXKUORWXKFLB-PMMROLBOSA-N. The full InChI is InChI=1S/C13H13BrClNO6/c14-10-13(15,21)12(20,8(17)9(18)22-10)11(19)5-16-7-4-2-1-3-6(7)11/h1-5,8-10,17-21H/t8-,9+,10?,11?,12-,13+/m1/s1.
What are the key properties of (2S,3S,4R,5S)-6-bromo-5-chloro-4-(3-hydroxyindol-3-yl)oxane-2,3,4,5-tetrol?
(2S,3S,4R,5S)-6-bromo-5-chloro-4-(3-hydroxyindol-3-yl)oxane-2,3,4,5-tetrol has a molecular weight of 394.61 g/mol, XLogP of -0.32, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-6-bromo-5-chloro-4-(3-hydroxyindol-3-yl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 175240839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).