2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide

C12H16N2O2 — CID 3083669

IUPAC2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide
SMILESC[N+](C)([O-])CCc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C12H16N2O2/c1-14(2,16)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3
InChIKeyUADOMBGQYQPICP-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.99
Rot. Bonds3

About 2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide

2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide (PubChem CID 3083669) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide.

Molecular Properties

Compound Name2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide
PubChem CID3083669
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide
SMILESC[N+](C)([O-])CCc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C12H16N2O2/c1-14(2,16)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3
InChIKeyUADOMBGQYQPICP-UHFFFAOYSA-N
XLogP1.99
TPSA59.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide?
The IUPAC name of 2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide (CID 3083669) is 2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide.
What is the SMILES notation for 2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide?
The canonical SMILES for 2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide is C[N+](C)([O-])CCc1c[nH]c2ccc(O)cc12.
What is the InChIKey of 2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide?
The InChIKey is UADOMBGQYQPICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-14(2,16)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3.
What are the key properties of 2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide?
2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide has a molecular weight of 220.27 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide is sourced from PubChem (CID 3083669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).