5-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid

C18H19NO11 — CID 162846523

IUPAC5-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid
SMILESO=C(O)CC(=O)OCC1OC(Oc2ccc3[nH]cc(C(=O)O)c3c2)C(O)C(O)C1O
InChIInChI=1S/C18H19NO11/c20-12(21)4-13(22)28-6-11-14(23)15(24)16(25)18(30-11)29-7-1-2-10-8(3-7)9(5-19-10)17(26)27/h1-3,5,11,14-16,18-19,23-25H,4,6H2,(H,20,21)(H,26,27)
InChIKeyWXIACXAKMZPXKX-UHFFFAOYSA-N
MW425.35 g/mol
LogP-0.93
Rot. Bonds7

About 5-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid

5-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid (PubChem CID 162846523) has the molecular formula C18H19NO11 and a molecular weight of 425.35 g/mol. Its IUPAC name is 5-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid
PubChem CID162846523
Molecular FormulaC18H19NO11
Molecular Weight425.35 g/mol
Exact Mass425.10
IUPAC Name5-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid
SMILESO=C(O)CC(=O)OCC1OC(Oc2ccc3[nH]cc(C(=O)O)c3c2)C(O)C(O)C1O
InChIInChI=1S/C18H19NO11/c20-12(21)4-13(22)28-6-11-14(23)15(24)16(25)18(30-11)29-7-1-2-10-8(3-7)9(5-19-10)17(26)27/h1-3,5,11,14-16,18-19,23-25H,4,6H2,(H,20,21)(H,26,27)
InChIKeyWXIACXAKMZPXKX-UHFFFAOYSA-N
XLogP-0.93
TPSA195.84 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.35
LogP ≤ 5-0.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid with MolForge

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Related Compounds

3-oxo-3-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
CID 122663064
5-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid
CID 46210881
4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
CID 58061975
(3R,6S)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid
CID 139024245
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]oxane-2-carboxylic acid
CID 134819974
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5,6,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
CID 101192440
15-hydroxy-N-[2-[5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]hexadecanamide
CID 68799117
16-hydroxy-N-[2-[5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]heptadecanamide
CID 10417719
3-[[(2S,3S,4S,5R,6S)-6-[3-(2,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 162952317
3-oxo-3-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
CID 122663052
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid
CID 101010453
3-[[(2R,3S,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 160672708

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid?
The IUPAC name of 5-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid (CID 162846523) is 5-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid is O=C(O)CC(=O)OCC1OC(Oc2ccc3[nH]cc(C(=O)O)c3c2)C(O)C(O)C1O.
What is the InChIKey of 5-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid?
The InChIKey is WXIACXAKMZPXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO11/c20-12(21)4-13(22)28-6-11-14(23)15(24)16(25)18(30-11)29-7-1-2-10-8(3-7)9(5-19-10)17(26)27/h1-3,5,11,14-16,18-19,23-25H,4,6H2,(H,20,21)(H,26,27).
What are the key properties of 5-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid?
5-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid has a molecular weight of 425.35 g/mol, XLogP of -0.93, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid is sourced from PubChem (CID 162846523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).