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

C18H17BrN2O — CID 59362323

IUPACN-[1-(5-bromo-1H-indol-3-yl)propyl]-1-phenylmethanimine oxide
SMILESCCC(c1c[nH]c2ccc(Br)cc12)/[N+]([O-])=C\c1ccccc1
InChIInChI=1S/C18H17BrN2O/c1-2-18(21(22)12-13-6-4-3-5-7-13)16-11-20-17-9-8-14(19)10-15(16)17/h3-12,18,20H,2H2,1H3/b21-12+
InChIKeyPGOHTJCTDDUUPZ-CIAFOILYSA-N
MW357.25 g/mol
LogP5.01
Rot. Bonds4

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

N-[1-(5-bromo-1H-indol-3-yl)propyl]-1-phenylmethanimine oxide (PubChem CID 59362323) has the molecular formula C18H17BrN2O and a molecular weight of 357.25 g/mol. Its IUPAC name is N-[1-(5-bromo-1H-indol-3-yl)propyl]-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-[1-(5-bromo-1H-indol-3-yl)propyl]-1-phenylmethanimine oxide
PubChem CID59362323
Molecular FormulaC18H17BrN2O
Molecular Weight357.25 g/mol
Exact Mass356.05
IUPAC NameN-[1-(5-bromo-1H-indol-3-yl)propyl]-1-phenylmethanimine oxide
SMILESCCC(c1c[nH]c2ccc(Br)cc12)/[N+]([O-])=C\c1ccccc1
InChIInChI=1S/C18H17BrN2O/c1-2-18(21(22)12-13-6-4-3-5-7-13)16-11-20-17-9-8-14(19)10-15(16)17/h3-12,18,20H,2H2,1H3/b21-12+
InChIKeyPGOHTJCTDDUUPZ-CIAFOILYSA-N
XLogP5.01
TPSA41.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.25
LogP ≤ 55.01
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
5-bromo-3-butan-2-yl-1H-indole
CID 106985240
N-[1-(5-bromo-1H-indol-3-yl)ethyl]ethanimine oxide
CID 89349105
(1R)-1-(5-bromo-1H-indol-3-yl)propan-1-amine
CID 79015819
5-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]-1H-indole
CID 101435557
(2R)-2-(5-bromo-1H-indol-3-yl)-2-phenylethanol
CID 10892445
5-bromo-3-(1-phenylnon-1-en-4-yn-3-yl)-1H-indole
CID 74111288
N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylmethanimine oxide
CID 89387656
(1R)-1-(5-bromo-1H-indol-3-yl)ethanamine
CID 79018503
5-bromo-3-(3-methylbutan-2-yl)-1H-indole
CID 106985167
5-bromo-3-[(1R)-1-piperazin-1-ylpropyl]-1H-indole
CID 171290931
5-bromo-3-[(1S)-1-piperazin-1-ylpropyl]-1H-indole
CID 171278306

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-1H-indol-3-yl)propyl]-1-phenylmethanimine oxide?
The IUPAC name of N-[1-(5-bromo-1H-indol-3-yl)propyl]-1-phenylmethanimine oxide (CID 59362323) is N-[1-(5-bromo-1H-indol-3-yl)propyl]-1-phenylmethanimine oxide.
What is the SMILES notation for N-[1-(5-bromo-1H-indol-3-yl)propyl]-1-phenylmethanimine oxide?
The canonical SMILES for N-[1-(5-bromo-1H-indol-3-yl)propyl]-1-phenylmethanimine oxide is CCC(c1c[nH]c2ccc(Br)cc12)/[N+]([O-])=C\c1ccccc1.
What is the InChIKey of N-[1-(5-bromo-1H-indol-3-yl)propyl]-1-phenylmethanimine oxide?
The InChIKey is PGOHTJCTDDUUPZ-CIAFOILYSA-N. The full InChI is InChI=1S/C18H17BrN2O/c1-2-18(21(22)12-13-6-4-3-5-7-13)16-11-20-17-9-8-14(19)10-15(16)17/h3-12,18,20H,2H2,1H3/b21-12+.
What are the key properties of N-[1-(5-bromo-1H-indol-3-yl)propyl]-1-phenylmethanimine oxide?
N-[1-(5-bromo-1H-indol-3-yl)propyl]-1-phenylmethanimine oxide has a molecular weight of 357.25 g/mol, XLogP of 5.01, 4 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)propyl]-1-phenylmethanimine oxide is sourced from PubChem (CID 59362323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).