N-[(1E)-2-[(5-fluoro-1,2-dimethylindol-3-yl)oxymethyl]buta-1,3-dienyl]methanimine

C16H17FN2O — CID 143750078

IUPACN-[(1E)-2-[(5-fluoro-1,2-dimethylindol-3-yl)oxymethyl]buta-1,3-dienyl]methanimine
SMILESC=C/C(=C\N=C)COc1c(C)n(C)c2ccc(F)cc12
InChIInChI=1S/C16H17FN2O/c1-5-12(9-18-3)10-20-16-11(2)19(4)15-7-6-13(17)8-14(15)16/h5-9H,1,3,10H2,2,4H3/b12-9+
InChIKeyFRZFLPUKONCMHG-FMIVXFBMSA-N
MW272.32 g/mol
LogP3.78
Rot. Bonds5

About N-[(1E)-2-[(5-fluoro-1,2-dimethylindol-3-yl)oxymethyl]buta-1,3-dienyl]methanimine

N-[(1E)-2-[(5-fluoro-1,2-dimethylindol-3-yl)oxymethyl]buta-1,3-dienyl]methanimine (PubChem CID 143750078) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is N-[(1E)-2-[(5-fluoro-1,2-dimethylindol-3-yl)oxymethyl]buta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E)-2-[(5-fluoro-1,2-dimethylindol-3-yl)oxymethyl]buta-1,3-dienyl]methanimine
PubChem CID143750078
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC NameN-[(1E)-2-[(5-fluoro-1,2-dimethylindol-3-yl)oxymethyl]buta-1,3-dienyl]methanimine
SMILESC=C/C(=C\N=C)COc1c(C)n(C)c2ccc(F)cc12
InChIInChI=1S/C16H17FN2O/c1-5-12(9-18-3)10-20-16-11(2)19(4)15-7-6-13(17)8-14(15)16/h5-9H,1,3,10H2,2,4H3/b12-9+
InChIKeyFRZFLPUKONCMHG-FMIVXFBMSA-N
XLogP3.78
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2-[(5-fluoro-1,2-dimethylindol-3-yl)oxymethyl]buta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E)-2-[(5-fluoro-1,2-dimethylindol-3-yl)oxymethyl]buta-1,3-dienyl]methanimine (CID 143750078) is N-[(1E)-2-[(5-fluoro-1,2-dimethylindol-3-yl)oxymethyl]buta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E)-2-[(5-fluoro-1,2-dimethylindol-3-yl)oxymethyl]buta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E)-2-[(5-fluoro-1,2-dimethylindol-3-yl)oxymethyl]buta-1,3-dienyl]methanimine is C=C/C(=C\N=C)COc1c(C)n(C)c2ccc(F)cc12.
What is the InChIKey of N-[(1E)-2-[(5-fluoro-1,2-dimethylindol-3-yl)oxymethyl]buta-1,3-dienyl]methanimine?
The InChIKey is FRZFLPUKONCMHG-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-5-12(9-18-3)10-20-16-11(2)19(4)15-7-6-13(17)8-14(15)16/h5-9H,1,3,10H2,2,4H3/b12-9+.
What are the key properties of N-[(1E)-2-[(5-fluoro-1,2-dimethylindol-3-yl)oxymethyl]buta-1,3-dienyl]methanimine?
N-[(1E)-2-[(5-fluoro-1,2-dimethylindol-3-yl)oxymethyl]buta-1,3-dienyl]methanimine has a molecular weight of 272.32 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-[(5-fluoro-1,2-dimethylindol-3-yl)oxymethyl]buta-1,3-dienyl]methanimine is sourced from PubChem (CID 143750078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).