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

C29H33FN2O2 — CID 118720774

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine
SMILESCOc1ccc(CCN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1OC
InChIInChI=1S/C29H33FN2O2/c1-31(19-17-22-11-16-28(33-2)29(20-22)34-3)18-7-6-8-23-21-32(25-14-12-24(30)13-15-25)27-10-5-4-9-26(23)27/h4-5,9-16,20-21H,6-8,17-19H2,1-3H3
InChIKeyOWDQODZHDSVYJT-UHFFFAOYSA-N
MW460.59 g/mol
LogP6.28
Rot. Bonds11

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine (PubChem CID 118720774) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine
PubChem CID118720774
Molecular FormulaC29H33FN2O2
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine
SMILESCOc1ccc(CCN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1OC
InChIInChI=1S/C29H33FN2O2/c1-31(19-17-22-11-16-28(33-2)29(20-22)34-3)18-7-6-8-23-21-32(25-14-12-24(30)13-15-25)27-10-5-4-9-26(23)27/h4-5,9-16,20-21H,6-8,17-19H2,1-3H3
InChIKeyOWDQODZHDSVYJT-UHFFFAOYSA-N
XLogP6.28
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine (CID 118720774) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine is COc1ccc(CCN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine?
The InChIKey is OWDQODZHDSVYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O2/c1-31(19-17-22-11-16-28(33-2)29(20-22)34-3)18-7-6-8-23-21-32(25-14-12-24(30)13-15-25)27-10-5-4-9-26(23)27/h4-5,9-16,20-21H,6-8,17-19H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine has a molecular weight of 460.59 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 118720774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).