2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)azanium

C13H19N2O2+ — CID 4250136

IUPAC2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)azanium
SMILESOCC[NH2+]CC(O)Cn1ccc2ccccc21
InChIInChI=1S/C13H18N2O2/c16-8-6-14-9-12(17)10-15-7-5-11-3-1-2-4-13(11)15/h1-5,7,12,14,16-17H,6,8-10H2/p+1
InChIKeyGMMNWOPHKHNYNM-UHFFFAOYSA-O
MW235.31 g/mol
LogP-0.44
Rot. Bonds6

About 2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)azanium

2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)azanium (PubChem CID 4250136) has the molecular formula C13H19N2O2+ and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)azanium.

Molecular Properties

Compound Name2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)azanium
PubChem CID4250136
Molecular FormulaC13H19N2O2+
Molecular Weight235.31 g/mol
Exact Mass235.14
IUPAC Name2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)azanium
SMILESOCC[NH2+]CC(O)Cn1ccc2ccccc21
InChIInChI=1S/C13H18N2O2/c16-8-6-14-9-12(17)10-15-7-5-11-3-1-2-4-13(11)15/h1-5,7,12,14,16-17H,6,8-10H2/p+1
InChIKeyGMMNWOPHKHNYNM-UHFFFAOYSA-O
XLogP-0.44
TPSA62.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)azanium?
The IUPAC name of 2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)azanium (CID 4250136) is 2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)azanium.
What is the SMILES notation for 2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)azanium?
The canonical SMILES for 2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)azanium is OCC[NH2+]CC(O)Cn1ccc2ccccc21.
What is the InChIKey of 2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)azanium?
The InChIKey is GMMNWOPHKHNYNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N2O2/c16-8-6-14-9-12(17)10-15-7-5-11-3-1-2-4-13(11)15/h1-5,7,12,14,16-17H,6,8-10H2/p+1.
What are the key properties of 2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)azanium?
2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)azanium has a molecular weight of 235.31 g/mol, XLogP of -0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-(2-hydroxy-3-indol-1-ylpropyl)azanium is sourced from PubChem (CID 4250136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).