N-[(3-chlorophenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine

C26H26ClFN2 — CID 25147149

IUPACN-[(3-chlorophenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine
SMILESCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1cccc(Cl)c1
InChIInChI=1S/C26H26ClFN2/c1-29(18-20-7-6-9-22(27)17-20)16-5-4-8-21-19-30(24-14-12-23(28)13-15-24)26-11-3-2-10-25(21)26/h2-3,6-7,9-15,17,19H,4-5,8,16,18H2,1H3
InChIKeyARLMKABBSWRRSN-UHFFFAOYSA-N
MW420.96 g/mol
LogP6.88
Rot. Bonds8

About N-[(3-chlorophenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine

N-[(3-chlorophenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine (PubChem CID 25147149) has the molecular formula C26H26ClFN2 and a molecular weight of 420.96 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine
PubChem CID25147149
Molecular FormulaC26H26ClFN2
Molecular Weight420.96 g/mol
Exact Mass420.18
IUPAC NameN-[(3-chlorophenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine
SMILESCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1cccc(Cl)c1
InChIInChI=1S/C26H26ClFN2/c1-29(18-20-7-6-9-22(27)17-20)16-5-4-8-21-19-30(24-14-12-23(28)13-15-24)26-11-3-2-10-25(21)26/h2-3,6-7,9-15,17,19H,4-5,8,16,18H2,1H3
InChIKeyARLMKABBSWRRSN-UHFFFAOYSA-N
XLogP6.88
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.96
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(3-chlorophenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine (CID 25147149) is N-[(3-chlorophenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine is CN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine?
The InChIKey is ARLMKABBSWRRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2/c1-29(18-20-7-6-9-22(27)17-20)16-5-4-8-21-19-30(24-14-12-23(28)13-15-24)26-11-3-2-10-25(21)26/h2-3,6-7,9-15,17,19H,4-5,8,16,18H2,1H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine?
N-[(3-chlorophenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine has a molecular weight of 420.96 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 25147149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).