butyl 4-[[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]amino]benzoate

C23H24N2O4 — CID 7087358

IUPACbutyl 4-[[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(=O)c2c(C)n(C)c3ccccc23)cc1
InChIInChI=1S/C23H24N2O4/c1-4-5-14-29-23(28)16-10-12-17(13-11-16)24-22(27)21(26)20-15(2)25(3)19-9-7-6-8-18(19)20/h6-13H,4-5,14H2,1-3H3,(H,24,27)
InChIKeyLKNHEZSTNVONQQ-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.27
Rot. Bonds7

About butyl 4-[[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]amino]benzoate

butyl 4-[[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]amino]benzoate (PubChem CID 7087358) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is butyl 4-[[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]amino]benzoate
PubChem CID7087358
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Namebutyl 4-[[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(=O)c2c(C)n(C)c3ccccc23)cc1
InChIInChI=1S/C23H24N2O4/c1-4-5-14-29-23(28)16-10-12-17(13-11-16)24-22(27)21(26)20-15(2)25(3)19-9-7-6-8-18(19)20/h6-13H,4-5,14H2,1-3H3,(H,24,27)
InChIKeyLKNHEZSTNVONQQ-UHFFFAOYSA-N
XLogP4.27
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(2-methylprop-2-enoylamino)benzoate
CID 46708094
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
butyl 4-(1H-indazole-3-carbonylamino)benzoate
CID 16866357
butyl 4-[(2-indol-1-ylacetyl)amino]benzoate
CID 4606579
propyl 4-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
CID 54683102
ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
CID 110501209
butyl 4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]benzoate
CID 27844184
2-(1,2-dimethylindol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
CID 7087278
pentyl 4-(naphthalene-1-carbonylamino)benzoate
CID 19203532
ethyl 4-[(4-hydroxy-2-oxo-1-pentylquinoline-3-carbonyl)amino]benzoate
CID 54676600
(111C)butyl benzoate
CID 11994383
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]amino]benzoate (CID 7087358) is butyl 4-[[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C(=O)c2c(C)n(C)c3ccccc23)cc1.
What is the InChIKey of butyl 4-[[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]amino]benzoate?
The InChIKey is LKNHEZSTNVONQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-4-5-14-29-23(28)16-10-12-17(13-11-16)24-22(27)21(26)20-15(2)25(3)19-9-7-6-8-18(19)20/h6-13H,4-5,14H2,1-3H3,(H,24,27).
What are the key properties of butyl 4-[[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]amino]benzoate?
butyl 4-[[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]amino]benzoate has a molecular weight of 392.46 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(1,2-dimethylindol-3-yl)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 7087358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).