4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine

C26H27FN2O — CID 118720775

IUPAC4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine
SMILESCOc1cccc(CNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)c1
InChIInChI=1S/C26H27FN2O/c1-30-24-9-6-7-20(17-24)18-28-16-5-4-8-21-19-29(23-14-12-22(27)13-15-23)26-11-3-2-10-25(21)26/h2-3,6-7,9-15,17,19,28H,4-5,8,16,18H2,1H3
InChIKeyGPHBPIQYQUMRNP-UHFFFAOYSA-N
MW402.51 g/mol
LogP5.89
Rot. Bonds9

About 4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine

4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine (PubChem CID 118720775) has the molecular formula C26H27FN2O and a molecular weight of 402.51 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine
PubChem CID118720775
Molecular FormulaC26H27FN2O
Molecular Weight402.51 g/mol
Exact Mass402.21
IUPAC Name4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine
SMILESCOc1cccc(CNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)c1
InChIInChI=1S/C26H27FN2O/c1-30-24-9-6-7-20(17-24)18-28-16-5-4-8-21-19-29(23-14-12-22(27)13-15-23)26-11-3-2-10-25(21)26/h2-3,6-7,9-15,17,19,28H,4-5,8,16,18H2,1H3
InChIKeyGPHBPIQYQUMRNP-UHFFFAOYSA-N
XLogP5.89
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine?
The IUPAC name of 4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine (CID 118720775) is 4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for 4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for 4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine is COc1cccc(CNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)c1.
What is the InChIKey of 4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine?
The InChIKey is GPHBPIQYQUMRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O/c1-30-24-9-6-7-20(17-24)18-28-16-5-4-8-21-19-29(23-14-12-22(27)13-15-23)26-11-3-2-10-25(21)26/h2-3,6-7,9-15,17,19,28H,4-5,8,16,18H2,1H3.
What are the key properties of 4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine?
4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine has a molecular weight of 402.51 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 118720775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).