methyl 4-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]benzoate

C25H25N3O5 — CID 3626932

IUPACmethyl 4-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1
InChIInChI=1S/C25H25N3O5/c1-33-25(32)17-9-11-18(12-10-17)26-24(31)23(30)20-15-28(21-8-4-3-7-19(20)21)16-22(29)27-13-5-2-6-14-27/h3-4,7-12,15H,2,5-6,13-14,16H2,1H3,(H,26,31)
InChIKeyDYOQPTQTLOLYOM-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.26
Rot. Bonds6

About methyl 4-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]benzoate

methyl 4-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]benzoate (PubChem CID 3626932) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is methyl 4-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]benzoate
PubChem CID3626932
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Namemethyl 4-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1
InChIInChI=1S/C25H25N3O5/c1-33-25(32)17-9-11-18(12-10-17)26-24(31)23(30)20-15-28(21-8-4-3-7-19(20)21)16-22(29)27-13-5-2-6-14-27/h3-4,7-12,15H,2,5-6,13-14,16H2,1H3,(H,26,31)
InChIKeyDYOQPTQTLOLYOM-UHFFFAOYSA-N
XLogP3.26
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(4-fluorophenyl)-2-oxoacetamide
CID 40506681
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(3-methylphenyl)-2-oxoacetamide
CID 40506678
N-(3-acetylphenyl)-2-oxo-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]acetamide
CID 3529437
N-(4-acetamidophenyl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetamide
CID 18562361
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-N-(3-fluorophenyl)-2-oxoacetamide
CID 40506680
N-(2-ethylphenyl)-2-oxo-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]acetamide
CID 4535551
N-(4-fluorophenyl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetamide
CID 4085759
ethyl 2-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]acetate
CID 7162391
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868
N-(2,2-dimethoxyethyl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetamide
CID 40506618
N,N-diethyl-2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetamide
CID 7066716
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetamide
CID 16812432

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]benzoate (CID 3626932) is methyl 4-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]benzoate?
The InChIKey is DYOQPTQTLOLYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-33-25(32)17-9-11-18(12-10-17)26-24(31)23(30)20-15-28(21-8-4-3-7-19(20)21)16-22(29)27-13-5-2-6-14-27/h3-4,7-12,15H,2,5-6,13-14,16H2,1H3,(H,26,31).
What are the key properties of methyl 4-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]benzoate?
methyl 4-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]benzoate has a molecular weight of 447.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 3626932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).