N,N-dihexyl-2-[2-(4-hydroxyphenyl)-1H-indol-3-yl]-2-oxoacetamide

C28H36N2O3 — CID 122183497

IUPACN,N-dihexyl-2-[2-(4-hydroxyphenyl)-1H-indol-3-yl]-2-oxoacetamide
SMILESCCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(O)cc2)[nH]c2ccccc12
InChIInChI=1S/C28H36N2O3/c1-3-5-7-11-19-30(20-12-8-6-4-2)28(33)27(32)25-23-13-9-10-14-24(23)29-26(25)21-15-17-22(31)18-16-21/h9-10,13-18,29,31H,3-8,11-12,19-20H2,1-2H3
InChIKeyNCPIIQLHNOTSOL-UHFFFAOYSA-N
MW448.61 g/mol
LogP6.71
Rot. Bonds13

About N,N-dihexyl-2-[2-(4-hydroxyphenyl)-1H-indol-3-yl]-2-oxoacetamide

N,N-dihexyl-2-[2-(4-hydroxyphenyl)-1H-indol-3-yl]-2-oxoacetamide (PubChem CID 122183497) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is N,N-dihexyl-2-[2-(4-hydroxyphenyl)-1H-indol-3-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN,N-dihexyl-2-[2-(4-hydroxyphenyl)-1H-indol-3-yl]-2-oxoacetamide
PubChem CID122183497
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC NameN,N-dihexyl-2-[2-(4-hydroxyphenyl)-1H-indol-3-yl]-2-oxoacetamide
SMILESCCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(O)cc2)[nH]c2ccccc12
InChIInChI=1S/C28H36N2O3/c1-3-5-7-11-19-30(20-12-8-6-4-2)28(33)27(32)25-23-13-9-10-14-24(23)29-26(25)21-15-17-22(31)18-16-21/h9-10,13-18,29,31H,3-8,11-12,19-20H2,1-2H3
InChIKeyNCPIIQLHNOTSOL-UHFFFAOYSA-N
XLogP6.71
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dihexyl-2-[2-(4-hydroxyphenyl)-1H-indol-3-yl]-2-oxoacetamide?
The IUPAC name of N,N-dihexyl-2-[2-(4-hydroxyphenyl)-1H-indol-3-yl]-2-oxoacetamide (CID 122183497) is N,N-dihexyl-2-[2-(4-hydroxyphenyl)-1H-indol-3-yl]-2-oxoacetamide.
What is the SMILES notation for N,N-dihexyl-2-[2-(4-hydroxyphenyl)-1H-indol-3-yl]-2-oxoacetamide?
The canonical SMILES for N,N-dihexyl-2-[2-(4-hydroxyphenyl)-1H-indol-3-yl]-2-oxoacetamide is CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(O)cc2)[nH]c2ccccc12.
What is the InChIKey of N,N-dihexyl-2-[2-(4-hydroxyphenyl)-1H-indol-3-yl]-2-oxoacetamide?
The InChIKey is NCPIIQLHNOTSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-3-5-7-11-19-30(20-12-8-6-4-2)28(33)27(32)25-23-13-9-10-14-24(23)29-26(25)21-15-17-22(31)18-16-21/h9-10,13-18,29,31H,3-8,11-12,19-20H2,1-2H3.
What are the key properties of N,N-dihexyl-2-[2-(4-hydroxyphenyl)-1H-indol-3-yl]-2-oxoacetamide?
N,N-dihexyl-2-[2-(4-hydroxyphenyl)-1H-indol-3-yl]-2-oxoacetamide has a molecular weight of 448.61 g/mol, XLogP of 6.71, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihexyl-2-[2-(4-hydroxyphenyl)-1H-indol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 122183497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).