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

C17H15BrN2O — CID 74386681

IUPACN-[1-(5-bromo-1H-indol-3-yl)ethyl]-1-phenylmethanimine oxide
SMILESCC(c1c[nH]c2ccc(Br)cc12)[N+]([O-])=Cc1ccccc1
InChIInChI=1S/C17H15BrN2O/c1-12(20(21)11-13-5-3-2-4-6-13)16-10-19-17-8-7-14(18)9-15(16)17/h2-12,19H,1H3
InChIKeyDREIZUYRWZZCQR-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.62
Rot. Bonds3

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

N-[1-(5-bromo-1H-indol-3-yl)ethyl]-1-phenylmethanimine oxide (PubChem CID 74386681) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is N-[1-(5-bromo-1H-indol-3-yl)ethyl]-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-[1-(5-bromo-1H-indol-3-yl)ethyl]-1-phenylmethanimine oxide
PubChem CID74386681
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC NameN-[1-(5-bromo-1H-indol-3-yl)ethyl]-1-phenylmethanimine oxide
SMILESCC(c1c[nH]c2ccc(Br)cc12)[N+]([O-])=Cc1ccccc1
InChIInChI=1S/C17H15BrN2O/c1-12(20(21)11-13-5-3-2-4-6-13)16-10-19-17-8-7-14(18)9-15(16)17/h2-12,19H,1H3
InChIKeyDREIZUYRWZZCQR-UHFFFAOYSA-N
XLogP4.62
TPSA41.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-1H-indol-3-yl)ethyl]-1-phenylmethanimine oxide?
The IUPAC name of N-[1-(5-bromo-1H-indol-3-yl)ethyl]-1-phenylmethanimine oxide (CID 74386681) is N-[1-(5-bromo-1H-indol-3-yl)ethyl]-1-phenylmethanimine oxide.
What is the SMILES notation for N-[1-(5-bromo-1H-indol-3-yl)ethyl]-1-phenylmethanimine oxide?
The canonical SMILES for N-[1-(5-bromo-1H-indol-3-yl)ethyl]-1-phenylmethanimine oxide is CC(c1c[nH]c2ccc(Br)cc12)[N+]([O-])=Cc1ccccc1.
What is the InChIKey of N-[1-(5-bromo-1H-indol-3-yl)ethyl]-1-phenylmethanimine oxide?
The InChIKey is DREIZUYRWZZCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-12(20(21)11-13-5-3-2-4-6-13)16-10-19-17-8-7-14(18)9-15(16)17/h2-12,19H,1H3.
What are the key properties of N-[1-(5-bromo-1H-indol-3-yl)ethyl]-1-phenylmethanimine oxide?
N-[1-(5-bromo-1H-indol-3-yl)ethyl]-1-phenylmethanimine oxide has a molecular weight of 343.22 g/mol, XLogP of 4.62, 3 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]-1-phenylmethanimine oxide is sourced from PubChem (CID 74386681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).