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

C28H36Cl2N2O — CID 3995234

IUPAC2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide
SMILESCCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C28H36Cl2N2O/c1-3-5-7-9-17-32(18-10-8-6-4-2)27(33)20-25-24-19-23(30)15-16-26(24)31-28(25)21-11-13-22(29)14-12-21/h11-16,19,31H,3-10,17-18,20H2,1-2H3
InChIKeyXTZUPNNVXIMWAR-UHFFFAOYSA-N
MW487.52 g/mol
LogP8.67
Rot. Bonds13

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

2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide (PubChem CID 3995234) has the molecular formula C28H36Cl2N2O and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide.

Molecular Properties

Compound Name2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide
PubChem CID3995234
Molecular FormulaC28H36Cl2N2O
Molecular Weight487.52 g/mol
Exact Mass486.22
IUPAC Name2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide
SMILESCCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C28H36Cl2N2O/c1-3-5-7-9-17-32(18-10-8-6-4-2)27(33)20-25-24-19-23(30)15-16-26(24)31-28(25)21-11-13-22(29)14-12-21/h11-16,19,31H,3-10,17-18,20H2,1-2H3
InChIKeyXTZUPNNVXIMWAR-UHFFFAOYSA-N
XLogP8.67
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 58.67
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-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide?
The IUPAC name of 2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide (CID 3995234) is 2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide.
What is the SMILES notation for 2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide?
The canonical SMILES for 2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide is CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide?
The InChIKey is XTZUPNNVXIMWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N2O/c1-3-5-7-9-17-32(18-10-8-6-4-2)27(33)20-25-24-19-23(30)15-16-26(24)31-28(25)21-11-13-22(29)14-12-21/h11-16,19,31H,3-10,17-18,20H2,1-2H3.
What are the key properties of 2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide?
2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide has a molecular weight of 487.52 g/mol, XLogP of 8.67, 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-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide is sourced from PubChem (CID 3995234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).