(3-hydroxyindol-3-yl) hydrogen sulfate

C8H7NO5S — CID 174968996

IUPAC(3-hydroxyindol-3-yl) hydrogen sulfate
SMILESO=S(=O)(O)OC1(O)C=Nc2ccccc21
InChIInChI=1S/C8H7NO5S/c10-8(14-15(11,12)13)5-9-7-4-2-1-3-6(7)8/h1-5,10H,(H,11,12,13)
InChIKeyQGHFBIMKOCLNIW-UHFFFAOYSA-N
MW229.21 g/mol
LogP0.37
Rot. Bonds2

About (3-hydroxyindol-3-yl) hydrogen sulfate

(3-hydroxyindol-3-yl) hydrogen sulfate (PubChem CID 174968996) has the molecular formula C8H7NO5S and a molecular weight of 229.21 g/mol. Its IUPAC name is (3-hydroxyindol-3-yl) hydrogen sulfate.

Molecular Properties

Compound Name(3-hydroxyindol-3-yl) hydrogen sulfate
PubChem CID174968996
Molecular FormulaC8H7NO5S
Molecular Weight229.21 g/mol
Exact Mass229.00
IUPAC Name(3-hydroxyindol-3-yl) hydrogen sulfate
SMILESO=S(=O)(O)OC1(O)C=Nc2ccccc21
InChIInChI=1S/C8H7NO5S/c10-8(14-15(11,12)13)5-9-7-4-2-1-3-6(7)8/h1-5,10H,(H,11,12,13)
InChIKeyQGHFBIMKOCLNIW-UHFFFAOYSA-N
XLogP0.37
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxyindol-3-yl) hydrogen sulfate?
The IUPAC name of (3-hydroxyindol-3-yl) hydrogen sulfate (CID 174968996) is (3-hydroxyindol-3-yl) hydrogen sulfate.
What is the SMILES notation for (3-hydroxyindol-3-yl) hydrogen sulfate?
The canonical SMILES for (3-hydroxyindol-3-yl) hydrogen sulfate is O=S(=O)(O)OC1(O)C=Nc2ccccc21.
What is the InChIKey of (3-hydroxyindol-3-yl) hydrogen sulfate?
The InChIKey is QGHFBIMKOCLNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5S/c10-8(14-15(11,12)13)5-9-7-4-2-1-3-6(7)8/h1-5,10H,(H,11,12,13).
What are the key properties of (3-hydroxyindol-3-yl) hydrogen sulfate?
(3-hydroxyindol-3-yl) hydrogen sulfate has a molecular weight of 229.21 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyindol-3-yl) hydrogen sulfate is sourced from PubChem (CID 174968996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).