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

C28H31FN2 — CID 44579934

IUPACN-[(3,4-dimethylphenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine
SMILESCc1ccc(CN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1C
InChIInChI=1S/C28H31FN2/c1-21-11-12-23(18-22(21)2)19-30(3)17-7-6-8-24-20-31(26-15-13-25(29)14-16-26)28-10-5-4-9-27(24)28/h4-5,9-16,18,20H,6-8,17,19H2,1-3H3
InChIKeyPLKRKVAOUCSGBL-UHFFFAOYSA-N
MW414.57 g/mol
LogP6.84
Rot. Bonds8

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

N-[(3,4-dimethylphenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine (PubChem CID 44579934) has the molecular formula C28H31FN2 and a molecular weight of 414.57 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine
PubChem CID44579934
Molecular FormulaC28H31FN2
Molecular Weight414.57 g/mol
Exact Mass414.25
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine
SMILESCc1ccc(CN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1C
InChIInChI=1S/C28H31FN2/c1-21-11-12-23(18-22(21)2)19-30(3)17-7-6-8-24-20-31(26-15-13-25(29)14-16-26)28-10-5-4-9-27(24)28/h4-5,9-16,18,20H,6-8,17,19H2,1-3H3
InChIKeyPLKRKVAOUCSGBL-UHFFFAOYSA-N
XLogP6.84
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 56.84
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-[(3,4-dimethylphenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine (CID 44579934) is N-[(3,4-dimethylphenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine is Cc1ccc(CN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine?
The InChIKey is PLKRKVAOUCSGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2/c1-21-11-12-23(18-22(21)2)19-30(3)17-7-6-8-24-20-31(26-15-13-25(29)14-16-26)28-10-5-4-9-27(24)28/h4-5,9-16,18,20H,6-8,17,19H2,1-3H3.
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine?
N-[(3,4-dimethylphenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine has a molecular weight of 414.57 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 44579934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).