[3-(2-acetamidoethyl)-1H-indol-5-yl] hydrogen sulfate

C12H14N2O5S — CID 45479248

IUPAC[3-(2-acetamidoethyl)-1H-indol-5-yl] hydrogen sulfate
SMILESCC(=O)NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12
InChIInChI=1S/C12H14N2O5S/c1-8(15)13-5-4-9-7-14-12-3-2-10(6-11(9)12)19-20(16,17)18/h2-3,6-7,14H,4-5H2,1H3,(H,13,15)(H,16,17,18)
InChIKeyUCAJZNVFRVLULS-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.03
Rot. Bonds5

About [3-(2-acetamidoethyl)-1H-indol-5-yl] hydrogen sulfate

[3-(2-acetamidoethyl)-1H-indol-5-yl] hydrogen sulfate (PubChem CID 45479248) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is [3-(2-acetamidoethyl)-1H-indol-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[3-(2-acetamidoethyl)-1H-indol-5-yl] hydrogen sulfate
PubChem CID45479248
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name[3-(2-acetamidoethyl)-1H-indol-5-yl] hydrogen sulfate
SMILESCC(=O)NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12
InChIInChI=1S/C12H14N2O5S/c1-8(15)13-5-4-9-7-14-12-3-2-10(6-11(9)12)19-20(16,17)18/h2-3,6-7,14H,4-5H2,1H3,(H,13,15)(H,16,17,18)
InChIKeyUCAJZNVFRVLULS-UHFFFAOYSA-N
XLogP1.03
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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5-Methoxytryptamine
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(+-)-5-Hydroxytryptophan
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O-Methylbufotenine
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N-Acetylserotonin
CID 903
Indoxyl Sulfate
CID 10258
5-Hydroxytryptophol
CID 9061
Serotonin Hydrochloride
CID 160436

Frequently Asked Questions

What is the IUPAC name of [3-(2-acetamidoethyl)-1H-indol-5-yl] hydrogen sulfate?
The IUPAC name of [3-(2-acetamidoethyl)-1H-indol-5-yl] hydrogen sulfate (CID 45479248) is [3-(2-acetamidoethyl)-1H-indol-5-yl] hydrogen sulfate.
What is the SMILES notation for [3-(2-acetamidoethyl)-1H-indol-5-yl] hydrogen sulfate?
The canonical SMILES for [3-(2-acetamidoethyl)-1H-indol-5-yl] hydrogen sulfate is CC(=O)NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12.
What is the InChIKey of [3-(2-acetamidoethyl)-1H-indol-5-yl] hydrogen sulfate?
The InChIKey is UCAJZNVFRVLULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-8(15)13-5-4-9-7-14-12-3-2-10(6-11(9)12)19-20(16,17)18/h2-3,6-7,14H,4-5H2,1H3,(H,13,15)(H,16,17,18).
What are the key properties of [3-(2-acetamidoethyl)-1H-indol-5-yl] hydrogen sulfate?
[3-(2-acetamidoethyl)-1H-indol-5-yl] hydrogen sulfate has a molecular weight of 298.32 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-acetamidoethyl)-1H-indol-5-yl] hydrogen sulfate is sourced from PubChem (CID 45479248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).