2-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide

C28H36ClFN2O — CID 10096284

IUPAC2-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide
SMILESCCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C28H36ClFN2O/c1-3-5-7-9-17-32(18-10-8-6-4-2)27(33)20-25-24-19-22(29)13-16-26(24)31-28(25)21-11-14-23(30)15-12-21/h11-16,19,31H,3-10,17-18,20H2,1-2H3
InChIKeyPTGATLWXYMGNRM-UHFFFAOYSA-N
MW471.06 g/mol
LogP8.16
Rot. Bonds13

About 2-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide

2-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide (PubChem CID 10096284) has the molecular formula C28H36ClFN2O and a molecular weight of 471.06 g/mol. Its IUPAC name is 2-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide.

Molecular Properties

Compound Name2-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide
PubChem CID10096284
Molecular FormulaC28H36ClFN2O
Molecular Weight471.06 g/mol
Exact Mass470.25
IUPAC Name2-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide
SMILESCCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C28H36ClFN2O/c1-3-5-7-9-17-32(18-10-8-6-4-2)27(33)20-25-24-19-22(29)13-16-26(24)31-28(25)21-11-14-23(30)15-12-21/h11-16,19,31H,3-10,17-18,20H2,1-2H3
InChIKeyPTGATLWXYMGNRM-UHFFFAOYSA-N
XLogP8.16
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.06
LogP ≤ 58.16
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 2-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide?
The IUPAC name of 2-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide (CID 10096284) is 2-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide.
What is the SMILES notation for 2-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide?
The canonical SMILES for 2-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide is CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 2-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide?
The InChIKey is PTGATLWXYMGNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN2O/c1-3-5-7-9-17-32(18-10-8-6-4-2)27(33)20-25-24-19-22(29)13-16-26(24)31-28(25)21-11-14-23(30)15-12-21/h11-16,19,31H,3-10,17-18,20H2,1-2H3.
What are the key properties of 2-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide?
2-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide has a molecular weight of 471.06 g/mol, XLogP of 8.16, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide is sourced from PubChem (CID 10096284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).