(2S,3S,4S,5S,6R)-4-chloro-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylic acid

C14H14ClNO8 — CID 174814474

IUPAC(2S,3S,4S,5S,6R)-4-chloro-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@](O)(Cl)[C@@]1(O)C1(O)C=Nc2ccccc21
InChIInChI=1S/C14H14ClNO8/c15-14(23)8(17)11(20)24-9(10(18)19)13(14,22)12(21)5-16-7-4-2-1-3-6(7)12/h1-5,8-9,11,17,20-23H,(H,18,19)/t8-,9+,11+,12?,13-,14+/m0/s1
InChIKeyPXJQOPXHXWAFKT-PQQDVTEJSA-N
MW359.72 g/mol
LogP-1.59
Rot. Bonds2

About (2S,3S,4S,5S,6R)-4-chloro-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylic acid

(2S,3S,4S,5S,6R)-4-chloro-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylic acid (PubChem CID 174814474) has the molecular formula C14H14ClNO8 and a molecular weight of 359.72 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-4-chloro-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-4-chloro-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylic acid
PubChem CID174814474
Molecular FormulaC14H14ClNO8
Molecular Weight359.72 g/mol
Exact Mass359.04
IUPAC Name(2S,3S,4S,5S,6R)-4-chloro-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@](O)(Cl)[C@@]1(O)C1(O)C=Nc2ccccc21
InChIInChI=1S/C14H14ClNO8/c15-14(23)8(17)11(20)24-9(10(18)19)13(14,22)12(21)5-16-7-4-2-1-3-6(7)12/h1-5,8-9,11,17,20-23H,(H,18,19)/t8-,9+,11+,12?,13-,14+/m0/s1
InChIKeyPXJQOPXHXWAFKT-PQQDVTEJSA-N
XLogP-1.59
TPSA160.04 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.72
LogP ≤ 5-1.59
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,4R,5S)-6-bromo-5-chloro-4-(3-hydroxyindol-3-yl)oxane-2,3,4,5-tetrol
CID 175240839
(2S,3S,4R,5S,6S)-6-chloro-4-(3-hydroxyindol-3-yl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 174814465
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
spiro[indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 90702501
(2S)-2-amino-3-(3-hydroxyindol-3-yl)propanoic acid
CID 70566881
2-(3-formylindol-3-yl)acetic acid
CID 135207400
2-phenylspiro[cyclopentane-1,3'-indole]
CID 78152438
(3-hydroxyindol-3-yl) hydrogen sulfate
CID 174968996
4-(3-methylindol-3-yl)butanoic acid
CID 176812630
3-phenylindole-3-carbaldehyde
CID 175244299
3-iodo-3-phenylindole
CID 175211436

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-4-chloro-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S,6R)-4-chloro-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylic acid (CID 174814474) is (2S,3S,4S,5S,6R)-4-chloro-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S,6R)-4-chloro-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S,6R)-4-chloro-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@](O)(Cl)[C@@]1(O)C1(O)C=Nc2ccccc21.
What is the InChIKey of (2S,3S,4S,5S,6R)-4-chloro-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylic acid?
The InChIKey is PXJQOPXHXWAFKT-PQQDVTEJSA-N. The full InChI is InChI=1S/C14H14ClNO8/c15-14(23)8(17)11(20)24-9(10(18)19)13(14,22)12(21)5-16-7-4-2-1-3-6(7)12/h1-5,8-9,11,17,20-23H,(H,18,19)/t8-,9+,11+,12?,13-,14+/m0/s1.
What are the key properties of (2S,3S,4S,5S,6R)-4-chloro-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylic acid?
(2S,3S,4S,5S,6R)-4-chloro-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylic acid has a molecular weight of 359.72 g/mol, XLogP of -1.59, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-4-chloro-3,4,5,6-tetrahydroxy-3-(3-hydroxyindol-3-yl)oxane-2-carboxylic acid is sourced from PubChem (CID 174814474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).