3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid

C15H17NO8 — CID 57185860

IUPAC3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H17NO8/c17-5-8-10(18)11(19)12(20)15(23-8)24-13-6-3-1-2-4-7(6)16-9(13)14(21)22/h1-4,8,10-12,15-20H,5H2,(H,21,22)/t8-,10-,11+,12-,15-/m1/s1
InChIKeyNXGVNJWAHJHVKO-RZJSXJPMSA-N
MW339.30 g/mol
LogP-0.96
Rot. Bonds4

About 3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid

3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid (PubChem CID 57185860) has the molecular formula C15H17NO8 and a molecular weight of 339.30 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid
PubChem CID57185860
Molecular FormulaC15H17NO8
Molecular Weight339.30 g/mol
Exact Mass339.10
IUPAC Name3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H17NO8/c17-5-8-10(18)11(19)12(20)15(23-8)24-13-6-3-1-2-4-7(6)16-9(13)14(21)22/h1-4,8,10-12,15-20H,5H2,(H,21,22)/t8-,10-,11+,12-,15-/m1/s1
InChIKeyNXGVNJWAHJHVKO-RZJSXJPMSA-N
XLogP-0.96
TPSA152.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.30
LogP ≤ 5-0.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

2-[[3-[(3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carbonyl]amino]benzoic acid
CID 131980373
(3S,6S)-2-(hydroxymethyl)-6-[[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1H-indol-3-yl]oxy]oxane-3,4,5-triol
CID 91155197
(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
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255
4-oxo-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-quinoline-2-carboxylic acid
CID 53481609
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
phenyl-[4-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 102410375
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
CID 21252322
2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 67090935

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid (CID 57185860) is 3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccccc2c1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid?
The InChIKey is NXGVNJWAHJHVKO-RZJSXJPMSA-N. The full InChI is InChI=1S/C15H17NO8/c17-5-8-10(18)11(19)12(20)15(23-8)24-13-6-3-1-2-4-7(6)16-9(13)14(21)22/h1-4,8,10-12,15-20H,5H2,(H,21,22)/t8-,10-,11+,12-,15-/m1/s1.
What are the key properties of 3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid?
3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid has a molecular weight of 339.30 g/mol, XLogP of -0.96, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 57185860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).