N-[1-(5-bromo-1H-indol-3-yl)ethyl]ethanimine oxide

C12H13BrN2O — CID 89349105

IUPACN-[1-(5-bromo-1H-indol-3-yl)ethyl]ethanimine oxide
SMILESC/C=[N+](\[O-])C(C)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C12H13BrN2O/c1-3-15(16)8(2)11-7-14-12-5-4-9(13)6-10(11)12/h3-8,14H,1-2H3/b15-3-
InChIKeyDLBKKBNKDDHVHF-CQPUUCJISA-N
MW281.15 g/mol
LogP3.59
Rot. Bonds2

About N-[1-(5-bromo-1H-indol-3-yl)ethyl]ethanimine oxide

N-[1-(5-bromo-1H-indol-3-yl)ethyl]ethanimine oxide (PubChem CID 89349105) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is N-[1-(5-bromo-1H-indol-3-yl)ethyl]ethanimine oxide.

Molecular Properties

Compound NameN-[1-(5-bromo-1H-indol-3-yl)ethyl]ethanimine oxide
PubChem CID89349105
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC NameN-[1-(5-bromo-1H-indol-3-yl)ethyl]ethanimine oxide
SMILESC/C=[N+](\[O-])C(C)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C12H13BrN2O/c1-3-15(16)8(2)11-7-14-12-5-4-9(13)6-10(11)12/h3-8,14H,1-2H3/b15-3-
InChIKeyDLBKKBNKDDHVHF-CQPUUCJISA-N
XLogP3.59
TPSA41.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(5-bromo-1H-indol-3-yl)ethyl]-1-phenylmethanimine oxide
CID 74386681
(1R)-1-(5-bromo-1H-indol-3-yl)ethanamine
CID 79018503
5-bromo-3-(3-methylbutan-2-yl)-1H-indole
CID 106985167
(1S)-1-(5-bromo-1H-indol-3-yl)ethanamine;hydrochloride
CID 171225851
5-bromo-3-butan-2-yl-1H-indole
CID 106985240
(3R)-3-(5-bromo-1H-indol-3-yl)butan-1-ol
CID 57332046
N-[1-(5-bromo-1H-indol-3-yl)propyl]-1-phenylmethanimine oxide
CID 59362323
2-(5-bromo-1H-indol-3-yl)-2-hydroxyacetic acid
CID 115073394
(1R)-1-(5-bromo-1H-indol-3-yl)propan-1-amine
CID 79015819
5-bromo-3-[(1S)-1-piperazin-1-ylethyl]-1H-indole
CID 95431731
(1S)-1-(5-bromo-1H-indol-3-yl)-3-fluoropropan-1-amine
CID 171225867
(3R)-3-amino-3-(5-bromo-1H-indol-3-yl)propan-1-ol
CID 97297266

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-1H-indol-3-yl)ethyl]ethanimine oxide?
The IUPAC name of N-[1-(5-bromo-1H-indol-3-yl)ethyl]ethanimine oxide (CID 89349105) is N-[1-(5-bromo-1H-indol-3-yl)ethyl]ethanimine oxide.
What is the SMILES notation for N-[1-(5-bromo-1H-indol-3-yl)ethyl]ethanimine oxide?
The canonical SMILES for N-[1-(5-bromo-1H-indol-3-yl)ethyl]ethanimine oxide is C/C=[N+](\[O-])C(C)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of N-[1-(5-bromo-1H-indol-3-yl)ethyl]ethanimine oxide?
The InChIKey is DLBKKBNKDDHVHF-CQPUUCJISA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-3-15(16)8(2)11-7-14-12-5-4-9(13)6-10(11)12/h3-8,14H,1-2H3/b15-3-.
What are the key properties of N-[1-(5-bromo-1H-indol-3-yl)ethyl]ethanimine oxide?
N-[1-(5-bromo-1H-indol-3-yl)ethyl]ethanimine oxide has a molecular weight of 281.15 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-1H-indol-3-yl)ethyl]ethanimine oxide is sourced from PubChem (CID 89349105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).