1-(4-fluorophenyl)-N-methoxy-4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-imine

C26H30FN3O2 — CID 73473111

IUPAC1-(4-fluorophenyl)-N-methoxy-4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-imine
SMILESCON=C(CCCN1CCC=C(Cc2c[nH]c3ccc(OC)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C26H30FN3O2/c1-31-23-11-12-26-24(16-23)21(17-28-26)15-19-5-3-13-30(18-19)14-4-6-25(29-32-2)20-7-9-22(27)10-8-20/h5,7-12,16-17,28H,3-4,6,13-15,18H2,1-2H3
InChIKeyFXXIMVVCGQASMC-UHFFFAOYSA-N
MW435.54 g/mol
LogP5.32
Rot. Bonds9

About 1-(4-fluorophenyl)-N-methoxy-4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-imine

1-(4-fluorophenyl)-N-methoxy-4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-imine (PubChem CID 73473111) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-methoxy-4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-imine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-methoxy-4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-imine
PubChem CID73473111
Molecular FormulaC26H30FN3O2
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC Name1-(4-fluorophenyl)-N-methoxy-4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-imine
SMILESCON=C(CCCN1CCC=C(Cc2c[nH]c3ccc(OC)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C26H30FN3O2/c1-31-23-11-12-26-24(16-23)21(17-28-26)15-19-5-3-13-30(18-19)14-4-6-25(29-32-2)20-7-9-22(27)10-8-20/h5,7-12,16-17,28H,3-4,6,13-15,18H2,1-2H3
InChIKeyFXXIMVVCGQASMC-UHFFFAOYSA-N
XLogP5.32
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-methoxy-4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-imine?
The IUPAC name of 1-(4-fluorophenyl)-N-methoxy-4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-imine (CID 73473111) is 1-(4-fluorophenyl)-N-methoxy-4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-imine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-methoxy-4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-imine?
The canonical SMILES for 1-(4-fluorophenyl)-N-methoxy-4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-imine is CON=C(CCCN1CCC=C(Cc2c[nH]c3ccc(OC)cc23)C1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-methoxy-4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-imine?
The InChIKey is FXXIMVVCGQASMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O2/c1-31-23-11-12-26-24(16-23)21(17-28-26)15-19-5-3-13-30(18-19)14-4-6-25(29-32-2)20-7-9-22(27)10-8-20/h5,7-12,16-17,28H,3-4,6,13-15,18H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-N-methoxy-4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-imine?
1-(4-fluorophenyl)-N-methoxy-4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-imine has a molecular weight of 435.54 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-methoxy-4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-imine is sourced from PubChem (CID 73473111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).