4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine

C27H29FN2O — CID 118720770

IUPAC4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
SMILESCOc1ccc(CCNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C27H29FN2O/c1-31-25-15-9-21(10-16-25)17-19-29-18-5-4-6-22-20-30(24-13-11-23(28)12-14-24)27-8-3-2-7-26(22)27/h2-3,7-16,20,29H,4-6,17-19H2,1H3
InChIKeyHWHDWKPTRKLTOB-UHFFFAOYSA-N
MW416.54 g/mol
LogP5.93
Rot. Bonds10

About 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine

4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine (PubChem CID 118720770) has the molecular formula C27H29FN2O and a molecular weight of 416.54 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
PubChem CID118720770
Molecular FormulaC27H29FN2O
Molecular Weight416.54 g/mol
Exact Mass416.23
IUPAC Name4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
SMILESCOc1ccc(CCNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C27H29FN2O/c1-31-25-15-9-21(10-16-25)17-19-29-18-5-4-6-22-20-30(24-13-11-23(28)12-14-24)27-8-3-2-7-26(22)27/h2-3,7-16,20,29H,4-6,17-19H2,1H3
InChIKeyHWHDWKPTRKLTOB-UHFFFAOYSA-N
XLogP5.93
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 55.93
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-[2-(4-methoxyphenyl)ethyl]butan-1-amine?
The IUPAC name of 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine (CID 118720770) is 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine.
What is the SMILES notation for 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine?
The canonical SMILES for 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine is COc1ccc(CCNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine?
The InChIKey is HWHDWKPTRKLTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O/c1-31-25-15-9-21(10-16-25)17-19-29-18-5-4-6-22-20-30(24-13-11-23(28)12-14-24)27-8-3-2-7-26(22)27/h2-3,7-16,20,29H,4-6,17-19H2,1H3.
What are the key properties of 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine?
4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine has a molecular weight of 416.54 g/mol, XLogP of 5.93, 10 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-[2-(4-methoxyphenyl)ethyl]butan-1-amine is sourced from PubChem (CID 118720770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).