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

C27H29FN2O — CID 118720769

IUPAC4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine
SMILESCOc1cccc(CCNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)c1
InChIInChI=1S/C27H29FN2O/c1-31-25-9-6-7-21(19-25)16-18-29-17-5-4-8-22-20-30(24-14-12-23(28)13-15-24)27-11-3-2-10-26(22)27/h2-3,6-7,9-15,19-20,29H,4-5,8,16-18H2,1H3
InChIKeyUHSWIZQHUWNIQL-UHFFFAOYSA-N
MW416.54 g/mol
LogP5.93
Rot. Bonds10

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

4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine (PubChem CID 118720769) 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-(3-methoxyphenyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine
PubChem CID118720769
Molecular FormulaC27H29FN2O
Molecular Weight416.54 g/mol
Exact Mass416.23
IUPAC Name4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine
SMILESCOc1cccc(CCNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)c1
InChIInChI=1S/C27H29FN2O/c1-31-25-9-6-7-21(19-25)16-18-29-17-5-4-8-22-20-30(24-14-12-23(28)13-15-24)27-11-3-2-10-26(22)27/h2-3,6-7,9-15,19-20,29H,4-5,8,16-18H2,1H3
InChIKeyUHSWIZQHUWNIQL-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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Related Compounds

3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
CID 115215888
4-methoxy-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine
CID 114009157
3-[1-(4-fluorophenyl)indol-3-yl]propyl methanesulfonate
CID 10315672
N'-[2-(3-methoxyphenyl)ethyl]-N-propylpropane-1,3-diamine
CID 113410220
4-[1-[(3-fluorophenyl)methyl]indol-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 154688026
[1-(4-fluorophenyl)indol-3-yl]methanamine
CID 134714805
N'-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]propanediamide
CID 108946382
N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-[2-(3-methoxyphenyl)ethyl]hexane-1,6-diamine
CID 23044051
hydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium
CID 70914148
N'-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-N-(2-phenylethyl)hexane-1,6-diamine;hydrochloride
CID 44523550
2-(3,5-difluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 62315705
N'-(3-methoxyphenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 54806868

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine?
The IUPAC name of 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine (CID 118720769) is 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine.
What is the SMILES notation for 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine?
The canonical SMILES for 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine is COc1cccc(CCNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)c1.
What is the InChIKey of 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine?
The InChIKey is UHSWIZQHUWNIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O/c1-31-25-9-6-7-21(19-25)16-18-29-17-5-4-8-22-20-30(24-14-12-23(28)13-15-24)27-11-3-2-10-26(22)27/h2-3,6-7,9-15,19-20,29H,4-5,8,16-18H2,1H3.
What are the key properties of 4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine?
4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(3-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-(3-methoxyphenyl)ethyl]butan-1-amine is sourced from PubChem (CID 118720769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).