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

C12H15BrN2O — CID 53493869

IUPAC2-(5-bromo-1H-indol-3-yl)-N,N-dimethylethanamine oxide
SMILESC[N+](C)([O-])CCc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C12H15BrN2O/c1-15(2,16)6-5-9-8-14-12-4-3-10(13)7-11(9)12/h3-4,7-8,14H,5-6H2,1-2H3
InChIKeyOVGNDEXKNOQFCA-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.05
Rot. Bonds3

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

2-(5-bromo-1H-indol-3-yl)-N,N-dimethylethanamine oxide (PubChem CID 53493869) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-N,N-dimethylethanamine oxide.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-N,N-dimethylethanamine oxide
PubChem CID53493869
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name2-(5-bromo-1H-indol-3-yl)-N,N-dimethylethanamine oxide
SMILESC[N+](C)([O-])CCc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C12H15BrN2O/c1-15(2,16)6-5-9-8-14-12-4-3-10(13)7-11(9)12/h3-4,7-8,14H,5-6H2,1-2H3
InChIKeyOVGNDEXKNOQFCA-UHFFFAOYSA-N
XLogP3.05
TPSA38.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

2-(5-bromo-1H-indol-3-yl)ethanamine;methane
CID 139467696
5-bromo-3-(chloromethyl)-1H-indole
CID 66854082
1-(5-bromo-1H-indol-3-yl)hexan-3-imine
CID 174643516
6-bromo-3-ethyl-1H-quinolin-4-one
CID 123462325
2-(5-bromo-1H-indol-3-yl)acetaldehyde
CID 20623493
N-[(5-bromo-1H-indol-3-yl)methyl]hydroxylamine
CID 82622001
N,N-dimethyl-2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indol-3-yl]ethanamine oxide
CID 25241756
(1R)-1-(5-bromo-1H-indol-3-yl)propan-1-amine
CID 79015819
3-[(5-bromo-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 164522928
5-bromo-3-(2-piperazin-1-ylethyl)-1H-indole
CID 82277470
5-bromo-3-(cyclobutylmethyl)-1H-indole
CID 106985526
5-bromo-3-butan-2-yl-1H-indole
CID 106985240

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-N,N-dimethylethanamine oxide?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-N,N-dimethylethanamine oxide (CID 53493869) is 2-(5-bromo-1H-indol-3-yl)-N,N-dimethylethanamine oxide.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-N,N-dimethylethanamine oxide?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-N,N-dimethylethanamine oxide is C[N+](C)([O-])CCc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-N,N-dimethylethanamine oxide?
The InChIKey is OVGNDEXKNOQFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-15(2,16)6-5-9-8-14-12-4-3-10(13)7-11(9)12/h3-4,7-8,14H,5-6H2,1-2H3.
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-N,N-dimethylethanamine oxide?
2-(5-bromo-1H-indol-3-yl)-N,N-dimethylethanamine oxide has a molecular weight of 283.17 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-N,N-dimethylethanamine oxide is sourced from PubChem (CID 53493869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).