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

C28H31FN2O — CID 118720773

IUPAC4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-N-methylbutan-1-amine
SMILESCOc1ccc(CCN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H31FN2O/c1-30(20-18-22-10-16-26(32-2)17-11-22)19-6-5-7-23-21-31(25-14-12-24(29)13-15-25)28-9-4-3-8-27(23)28/h3-4,8-17,21H,5-7,18-20H2,1-2H3
InChIKeyPBAFHXIVASLSAH-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.28
Rot. Bonds10

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

4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-N-methylbutan-1-amine (PubChem CID 118720773) has the molecular formula C28H31FN2O and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-N-methylbutan-1-amine
PubChem CID118720773
Molecular FormulaC28H31FN2O
Molecular Weight430.57 g/mol
Exact Mass430.24
IUPAC Name4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-N-methylbutan-1-amine
SMILESCOc1ccc(CCN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H31FN2O/c1-30(20-18-22-10-16-26(32-2)17-11-22)19-6-5-7-23-21-31(25-14-12-24(29)13-15-25)28-9-4-3-8-27(23)28/h3-4,8-17,21H,5-7,18-20H2,1-2H3
InChIKeyPBAFHXIVASLSAH-UHFFFAOYSA-N
XLogP6.28
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.28
H-Bond Donors ≤ 50
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]-N-methylbutan-1-amine?
The IUPAC name of 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-N-methylbutan-1-amine (CID 118720773) is 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-N-methylbutan-1-amine.
What is the SMILES notation for 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-N-methylbutan-1-amine?
The canonical SMILES for 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-N-methylbutan-1-amine is COc1ccc(CCN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-N-methylbutan-1-amine?
The InChIKey is PBAFHXIVASLSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O/c1-30(20-18-22-10-16-26(32-2)17-11-22)19-6-5-7-23-21-31(25-14-12-24(29)13-15-25)28-9-4-3-8-27(23)28/h3-4,8-17,21H,5-7,18-20H2,1-2H3.
What are the key properties of 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-N-methylbutan-1-amine?
4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-N-methylbutan-1-amine has a molecular weight of 430.57 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 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]-N-methylbutan-1-amine is sourced from PubChem (CID 118720773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).