N-[2-[2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-N-hexylhexan-1-amine

C28H39FN2 — CID 10432391

IUPACN-[2-[2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-N-hexylhexan-1-amine
SMILESCCCCCCN(CCCCCC)CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIInChI=1S/C28H39FN2/c1-3-5-7-11-20-31(21-12-8-6-4-2)22-19-26-25-13-9-10-14-27(25)30-28(26)23-15-17-24(29)18-16-23/h9-10,13-18,30H,3-8,11-12,19-22H2,1-2H3
InChIKeyXCQPSLZWMGPTBR-UHFFFAOYSA-N
MW422.63 g/mol
LogP7.98
Rot. Bonds14

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

N-[2-[2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-N-hexylhexan-1-amine (PubChem CID 10432391) has the molecular formula C28H39FN2 and a molecular weight of 422.63 g/mol. Its IUPAC name is N-[2-[2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-N-hexylhexan-1-amine.

Molecular Properties

Compound NameN-[2-[2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-N-hexylhexan-1-amine
PubChem CID10432391
Molecular FormulaC28H39FN2
Molecular Weight422.63 g/mol
Exact Mass422.31
IUPAC NameN-[2-[2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-N-hexylhexan-1-amine
SMILESCCCCCCN(CCCCCC)CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIInChI=1S/C28H39FN2/c1-3-5-7-11-20-31(21-12-8-6-4-2)22-19-26-25-13-9-10-14-27(25)30-28(26)23-15-17-24(29)18-16-23/h9-10,13-18,30H,3-8,11-12,19-22H2,1-2H3
InChIKeyXCQPSLZWMGPTBR-UHFFFAOYSA-N
XLogP7.98
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.63
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-N-hexylhexan-1-amine?
The IUPAC name of N-[2-[2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-N-hexylhexan-1-amine (CID 10432391) is N-[2-[2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-N-hexylhexan-1-amine.
What is the SMILES notation for N-[2-[2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-N-hexylhexan-1-amine?
The canonical SMILES for N-[2-[2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-N-hexylhexan-1-amine is CCCCCCN(CCCCCC)CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12.
What is the InChIKey of N-[2-[2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-N-hexylhexan-1-amine?
The InChIKey is XCQPSLZWMGPTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN2/c1-3-5-7-11-20-31(21-12-8-6-4-2)22-19-26-25-13-9-10-14-27(25)30-28(26)23-15-17-24(29)18-16-23/h9-10,13-18,30H,3-8,11-12,19-22H2,1-2H3.
What are the key properties of N-[2-[2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-N-hexylhexan-1-amine?
N-[2-[2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-N-hexylhexan-1-amine has a molecular weight of 422.63 g/mol, XLogP of 7.98, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-N-hexylhexan-1-amine is sourced from PubChem (CID 10432391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).