2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(3-methylphenyl)-2-oxoacetamide

C25H27N3O3 — CID 40506678

IUPAC2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(3-methylphenyl)-2-oxoacetamide
SMILESCc1cccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)c1
InChIInChI=1S/C25H27N3O3/c1-18-9-8-10-19(15-18)26-25(31)24(30)21-16-28(22-12-5-4-11-20(21)22)17-23(29)27-13-6-2-3-7-14-27/h4-5,8-12,15-16H,2-3,6-7,13-14,17H2,1H3,(H,26,31)
InChIKeyYJKFDPZBDDDURN-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.17
Rot. Bonds5

About 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(3-methylphenyl)-2-oxoacetamide

2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(3-methylphenyl)-2-oxoacetamide (PubChem CID 40506678) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(3-methylphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(3-methylphenyl)-2-oxoacetamide
PubChem CID40506678
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(3-methylphenyl)-2-oxoacetamide
SMILESCc1cccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)c1
InChIInChI=1S/C25H27N3O3/c1-18-9-8-10-19(15-18)26-25(31)24(30)21-16-28(22-12-5-4-11-20(21)22)17-23(29)27-13-6-2-3-7-14-27/h4-5,8-12,15-16H,2-3,6-7,13-14,17H2,1H3,(H,26,31)
InChIKeyYJKFDPZBDDDURN-UHFFFAOYSA-N
XLogP4.17
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(3-fluorophenyl)-2-oxoacetamide
CID 40506680
N-(3-acetylphenyl)-2-oxo-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]acetamide
CID 3529437
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(4-fluorophenyl)-2-oxoacetamide
CID 40506681
methyl 4-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]benzoate
CID 3626932
N-(2-ethylphenyl)-2-oxo-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]acetamide
CID 4535551
N-(3-methylphenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetamide
CID 18563412
ethyl 2-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]acetate
CID 7162391
N-(4-acetamidophenyl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetamide
CID 18562361
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetamide
CID 16812432
N-(2-methoxy-5-methylphenyl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetamide
CID 16801367
N-(4-fluorophenyl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetamide
CID 4085759

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(3-methylphenyl)-2-oxoacetamide?
The IUPAC name of 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(3-methylphenyl)-2-oxoacetamide (CID 40506678) is 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(3-methylphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(3-methylphenyl)-2-oxoacetamide?
The canonical SMILES for 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(3-methylphenyl)-2-oxoacetamide is Cc1cccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)c1.
What is the InChIKey of 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(3-methylphenyl)-2-oxoacetamide?
The InChIKey is YJKFDPZBDDDURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-18-9-8-10-19(15-18)26-25(31)24(30)21-16-28(22-12-5-4-11-20(21)22)17-23(29)27-13-6-2-3-7-14-27/h4-5,8-12,15-16H,2-3,6-7,13-14,17H2,1H3,(H,26,31).
What are the key properties of 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(3-methylphenyl)-2-oxoacetamide?
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(3-methylphenyl)-2-oxoacetamide has a molecular weight of 417.51 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(3-methylphenyl)-2-oxoacetamide is sourced from PubChem (CID 40506678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).