6-beta-d-Glucopyranosyloxyindole-3-carboxylic acid

C15H17NO8 — CID 68437030

IUPAC6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-3-carboxylic acid
SMILESC1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC=C2C(=O)O
InChIInChI=1S/C15H17NO8/c17-5-10-11(18)12(19)13(20)15(24-10)23-6-1-2-7-8(14(21)22)4-16-9(7)3-6/h1-4,10-13,15-20H,5H2,(H,21,22)/t10-,11-,12+,13-,15-/m1/s1
InChIKeyKVKJZZMEYYZNDI-ZHZXCYKASA-N
MW339.30 g/mol
LogP-0.60
Rot. Bonds4

About 6-beta-d-Glucopyranosyloxyindole-3-carboxylic acid

6-beta-d-Glucopyranosyloxyindole-3-carboxylic acid (PubChem CID 68437030) has the molecular formula C15H17NO8 and a molecular weight of 339.30 g/mol. Its IUPAC name is 6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-beta-d-Glucopyranosyloxyindole-3-carboxylic acid
PubChem CID68437030
Molecular FormulaC15H17NO8
Molecular Weight339.30 g/mol
Exact Mass339.10
IUPAC Name6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-3-carboxylic acid
SMILESC1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC=C2C(=O)O
InChIInChI=1S/C15H17NO8/c17-5-10-11(18)12(19)13(20)15(24-10)23-6-1-2-7-8(14(21)22)4-16-9(7)3-6/h1-4,10-13,15-20H,5H2,(H,21,22)/t10-,11-,12+,13-,15-/m1/s1
InChIKeyKVKJZZMEYYZNDI-ZHZXCYKASA-N
XLogP-0.60
TPSA152.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity463

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.30
LogP ≤ 5-0.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-beta-d-Glucopyranosyloxyindole-3-carboxylic acid?
The IUPAC name of 6-beta-d-Glucopyranosyloxyindole-3-carboxylic acid (CID 68437030) is 6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-beta-d-Glucopyranosyloxyindole-3-carboxylic acid?
The canonical SMILES for 6-beta-d-Glucopyranosyloxyindole-3-carboxylic acid is C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC=C2C(=O)O.
What is the InChIKey of 6-beta-d-Glucopyranosyloxyindole-3-carboxylic acid?
The InChIKey is KVKJZZMEYYZNDI-ZHZXCYKASA-N. The full InChI is InChI=1S/C15H17NO8/c17-5-10-11(18)12(19)13(20)15(24-10)23-6-1-2-7-8(14(21)22)4-16-9(7)3-6/h1-4,10-13,15-20H,5H2,(H,21,22)/t10-,11-,12+,13-,15-/m1/s1.
What are the key properties of 6-beta-d-Glucopyranosyloxyindole-3-carboxylic acid?
6-beta-d-Glucopyranosyloxyindole-3-carboxylic acid has a molecular weight of 339.30 g/mol, XLogP of -0.60, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-beta-d-Glucopyranosyloxyindole-3-carboxylic acid is sourced from PubChem (CID 68437030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).