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

C14H16ClNO7 — CID 174814465

IUPAC(2S,3S,4R,5S,6S)-6-chloro-4-(3-hydroxyindol-3-yl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESOC[C@@]1(Cl)O[C@H](O)[C@@H](O)[C@](O)(C2(O)C=Nc3ccccc32)[C@@H]1O
InChIInChI=1S/C14H16ClNO7/c15-13(6-17)11(20)14(22,9(18)10(19)23-13)12(21)5-16-8-4-2-1-3-7(8)12/h1-5,9-11,17-22H,6H2/t9-,10+,11-,12?,13-,14-/m1/s1
InChIKeyUOVYHHCRRUMZHW-TYLBVNNYSA-N
MW345.74 g/mol
LogP-1.68
Rot. Bonds2

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

(2S,3S,4R,5S,6S)-6-chloro-4-(3-hydroxyindol-3-yl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 174814465) has the molecular formula C14H16ClNO7 and a molecular weight of 345.74 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-6-chloro-4-(3-hydroxyindol-3-yl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-6-chloro-4-(3-hydroxyindol-3-yl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID174814465
Molecular FormulaC14H16ClNO7
Molecular Weight345.74 g/mol
Exact Mass345.06
IUPAC Name(2S,3S,4R,5S,6S)-6-chloro-4-(3-hydroxyindol-3-yl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESOC[C@@]1(Cl)O[C@H](O)[C@@H](O)[C@](O)(C2(O)C=Nc3ccccc32)[C@@H]1O
InChIInChI=1S/C14H16ClNO7/c15-13(6-17)11(20)14(22,9(18)10(19)23-13)12(21)5-16-8-4-2-1-3-7(8)12/h1-5,9-11,17-22H,6H2/t9-,10+,11-,12?,13-,14-/m1/s1
InChIKeyUOVYHHCRRUMZHW-TYLBVNNYSA-N
XLogP-1.68
TPSA142.97 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.74
LogP ≤ 5-1.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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)-6-bromo-5-chloro-4-(3-hydroxyindol-3-yl)oxane-2,3,4,5-tetrol
CID 175240839
cyclohexyl (2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylate
CID 174704188
3-bromoindol-3-ol
CID 68520694
3,3-difluoroindole;hydrochloride
CID 172824632
2-phenylspiro[cyclopentane-1,3'-indole]
CID 78152438
(3-iodoindol-3-yl)-trimethylazanium
CID 174515957
(2S)-2-amino-3-(3-hydroxyindol-3-yl)propanoic acid
CID 70566881
3-phenylindole-3-carbaldehyde
CID 175244299
(2S,3R,4R,5S,6R)-5-chloro-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol
CID 57171811
3-iodo-3-phenylindole
CID 175211436
2-(3-formylindol-3-yl)acetic acid
CID 135207400

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-6-chloro-4-(3-hydroxyindol-3-yl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3S,4R,5S,6S)-6-chloro-4-(3-hydroxyindol-3-yl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 174814465) is (2S,3S,4R,5S,6S)-6-chloro-4-(3-hydroxyindol-3-yl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3S,4R,5S,6S)-6-chloro-4-(3-hydroxyindol-3-yl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3S,4R,5S,6S)-6-chloro-4-(3-hydroxyindol-3-yl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is OC[C@@]1(Cl)O[C@H](O)[C@@H](O)[C@](O)(C2(O)C=Nc3ccccc32)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6S)-6-chloro-4-(3-hydroxyindol-3-yl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is UOVYHHCRRUMZHW-TYLBVNNYSA-N. The full InChI is InChI=1S/C14H16ClNO7/c15-13(6-17)11(20)14(22,9(18)10(19)23-13)12(21)5-16-8-4-2-1-3-7(8)12/h1-5,9-11,17-22H,6H2/t9-,10+,11-,12?,13-,14-/m1/s1.
What are the key properties of (2S,3S,4R,5S,6S)-6-chloro-4-(3-hydroxyindol-3-yl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2S,3S,4R,5S,6S)-6-chloro-4-(3-hydroxyindol-3-yl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 345.74 g/mol, XLogP of -1.68, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-6-chloro-4-(3-hydroxyindol-3-yl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 174814465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).