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

C28H31FN2O — CID 118720778

IUPACN-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine
SMILESCCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1cccc(OC)c1
InChIInChI=1S/C28H31FN2O/c1-3-30(20-22-9-8-11-26(19-22)32-2)18-7-6-10-23-21-31(25-16-14-24(29)15-17-25)28-13-5-4-12-27(23)28/h4-5,8-9,11-17,19,21H,3,6-7,10,18,20H2,1-2H3
InChIKeySVKBPFJGAMFCQH-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.62
Rot. Bonds10

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

N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine (PubChem CID 118720778) has the molecular formula C28H31FN2O and a molecular weight of 430.57 g/mol. Its IUPAC name is N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine
PubChem CID118720778
Molecular FormulaC28H31FN2O
Molecular Weight430.57 g/mol
Exact Mass430.24
IUPAC NameN-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine
SMILESCCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1cccc(OC)c1
InChIInChI=1S/C28H31FN2O/c1-3-30(20-22-9-8-11-26(19-22)32-2)18-7-6-10-23-21-31(25-16-14-24(29)15-17-25)28-13-5-4-12-27(23)28/h4-5,8-9,11-17,19,21H,3,6-7,10,18,20H2,1-2H3
InChIKeySVKBPFJGAMFCQH-UHFFFAOYSA-N
XLogP6.62
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 ≤ 56.62
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 N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine?
The IUPAC name of N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine (CID 118720778) is N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine is CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1cccc(OC)c1.
What is the InChIKey of N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine?
The InChIKey is SVKBPFJGAMFCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O/c1-3-30(20-22-9-8-11-26(19-22)32-2)18-7-6-10-23-21-31(25-16-14-24(29)15-17-25)28-13-5-4-12-27(23)28/h4-5,8-9,11-17,19,21H,3,6-7,10,18,20H2,1-2H3.
What are the key properties of N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine?
N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine has a molecular weight of 430.57 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 118720778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).