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

C27H31N3O3 — CID 41429642

IUPAC2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-benzyl-N-ethyl-2-oxoacetamide
SMILESCCN(Cc1ccccc1)C(=O)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C27H31N3O3/c1-2-28(18-21-12-6-5-7-13-21)27(33)26(32)23-19-30(24-15-9-8-14-22(23)24)20-25(31)29-16-10-3-4-11-17-29/h5-9,12-15,19H,2-4,10-11,16-18,20H2,1H3
InChIKeyZEAZETKGFREUEP-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.28
Rot. Bonds7

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

2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-benzyl-N-ethyl-2-oxoacetamide (PubChem CID 41429642) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-benzyl-N-ethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-benzyl-N-ethyl-2-oxoacetamide
PubChem CID41429642
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-benzyl-N-ethyl-2-oxoacetamide
SMILESCCN(Cc1ccccc1)C(=O)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C27H31N3O3/c1-2-28(18-21-12-6-5-7-13-21)27(33)26(32)23-19-30(24-15-9-8-14-22(23)24)20-25(31)29-16-10-3-4-11-17-29/h5-9,12-15,19H,2-4,10-11,16-18,20H2,1H3
InChIKeyZEAZETKGFREUEP-UHFFFAOYSA-N
XLogP4.28
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetamide
CID 7066716
N-benzyl-N-butyl-2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetamide
CID 41429622
N,N-dibutyl-2-oxo-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]acetamide
CID 40506563
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-methyl-2-oxo-N-phenylacetamide
CID 43957368
N,N-bis(2-methoxyethyl)-2-oxo-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]acetamide
CID 40506565
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868
2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide
CID 4248908
2,2-dimethyl-1-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]propan-1-one
CID 1095445
N-[3-(diethylamino)propyl]-2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetamide
CID 7162399
1-(2-methylpiperidin-1-yl)-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]ethane-1,2-dione
CID 18562371
N,N-diethyl-2-oxo-2-[1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-yl]acetamide
CID 5298767
1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone
CID 20902787

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-benzyl-N-ethyl-2-oxoacetamide?
The IUPAC name of 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-benzyl-N-ethyl-2-oxoacetamide (CID 41429642) is 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-benzyl-N-ethyl-2-oxoacetamide.
What is the SMILES notation for 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-benzyl-N-ethyl-2-oxoacetamide?
The canonical SMILES for 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-benzyl-N-ethyl-2-oxoacetamide is CCN(Cc1ccccc1)C(=O)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12.
What is the InChIKey of 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-benzyl-N-ethyl-2-oxoacetamide?
The InChIKey is ZEAZETKGFREUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-2-28(18-21-12-6-5-7-13-21)27(33)26(32)23-19-30(24-15-9-8-14-22(23)24)20-25(31)29-16-10-3-4-11-17-29/h5-9,12-15,19H,2-4,10-11,16-18,20H2,1H3.
What are the key properties of 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-benzyl-N-ethyl-2-oxoacetamide?
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-benzyl-N-ethyl-2-oxoacetamide has a molecular weight of 445.56 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 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-benzyl-N-ethyl-2-oxoacetamide is sourced from PubChem (CID 41429642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).