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

C28H37N3O2 — CID 122183500

IUPAC2-[2-(4-aminophenyl)-1H-indol-3-yl]-N,N-dihexyl-2-oxoacetamide
SMILESCCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(N)cc2)[nH]c2ccccc12
InChIInChI=1S/C28H37N3O2/c1-3-5-7-11-19-31(20-12-8-6-4-2)28(33)27(32)25-23-13-9-10-14-24(23)30-26(25)21-15-17-22(29)18-16-21/h9-10,13-18,30H,3-8,11-12,19-20,29H2,1-2H3
InChIKeyYLBFHJRDCBSSFX-UHFFFAOYSA-N
MW447.62 g/mol
LogP6.59
Rot. Bonds13

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

2-[2-(4-aminophenyl)-1H-indol-3-yl]-N,N-dihexyl-2-oxoacetamide (PubChem CID 122183500) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)-1H-indol-3-yl]-N,N-dihexyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)-1H-indol-3-yl]-N,N-dihexyl-2-oxoacetamide
PubChem CID122183500
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name2-[2-(4-aminophenyl)-1H-indol-3-yl]-N,N-dihexyl-2-oxoacetamide
SMILESCCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(N)cc2)[nH]c2ccccc12
InChIInChI=1S/C28H37N3O2/c1-3-5-7-11-19-31(20-12-8-6-4-2)28(33)27(32)25-23-13-9-10-14-24(23)30-26(25)21-15-17-22(29)18-16-21/h9-10,13-18,30H,3-8,11-12,19-20,29H2,1-2H3
InChIKeyYLBFHJRDCBSSFX-UHFFFAOYSA-N
XLogP6.59
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N,N-dipentyl-2-(2-phenyl-1H-indol-3-yl)acetamide
CID 11350240
N,N-dibutyl-2-(2-naphthalen-2-yl-1H-indol-3-yl)-2-oxoacetamide
CID 122183517
2-(5-fluoro-2-phenyl-1H-indol-3-yl)-N,N-dihexyl-2-oxoacetamide
CID 25107779
N,N-dihexyl-2-(7-methyl-2-phenyl-1H-indol-3-yl)-2-oxoacetamide
CID 25107851
2-[2-(4-nitrophenyl)-1H-indol-3-yl]-2-oxo-N,N-dipropylacetamide
CID 25108097
2-(5-nitro-2-phenyl-1H-indol-3-yl)-2-oxo-N,N-dipropylacetamide
CID 25107713
4-amino-N,N-didodecylbenzamide
CID 5077826
N,N,N',N'-tetrahexyloxamide
CID 6424911
1-(2-methyl-1H-indol-3-yl)nonan-1-one
CID 65449117
9H-carbazole;propanoic acid
CID 68841226
N-benzyl-2-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-ethyl-2-oxoacetamide
CID 25107915
N-ethyl-N-(3-hydroxypropyl)-2-methyl-1H-indole-3-carboxamide
CID 115771939

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)-1H-indol-3-yl]-N,N-dihexyl-2-oxoacetamide?
The IUPAC name of 2-[2-(4-aminophenyl)-1H-indol-3-yl]-N,N-dihexyl-2-oxoacetamide (CID 122183500) is 2-[2-(4-aminophenyl)-1H-indol-3-yl]-N,N-dihexyl-2-oxoacetamide.
What is the SMILES notation for 2-[2-(4-aminophenyl)-1H-indol-3-yl]-N,N-dihexyl-2-oxoacetamide?
The canonical SMILES for 2-[2-(4-aminophenyl)-1H-indol-3-yl]-N,N-dihexyl-2-oxoacetamide is CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(N)cc2)[nH]c2ccccc12.
What is the InChIKey of 2-[2-(4-aminophenyl)-1H-indol-3-yl]-N,N-dihexyl-2-oxoacetamide?
The InChIKey is YLBFHJRDCBSSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-3-5-7-11-19-31(20-12-8-6-4-2)28(33)27(32)25-23-13-9-10-14-24(23)30-26(25)21-15-17-22(29)18-16-21/h9-10,13-18,30H,3-8,11-12,19-20,29H2,1-2H3.
What are the key properties of 2-[2-(4-aminophenyl)-1H-indol-3-yl]-N,N-dihexyl-2-oxoacetamide?
2-[2-(4-aminophenyl)-1H-indol-3-yl]-N,N-dihexyl-2-oxoacetamide has a molecular weight of 447.62 g/mol, XLogP of 6.59, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)-1H-indol-3-yl]-N,N-dihexyl-2-oxoacetamide is sourced from PubChem (CID 122183500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).