methyl 4-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]benzoate

C18H14N2O4 — CID 2176047

IUPACmethyl 4-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H14N2O4/c1-24-18(23)11-6-8-12(9-7-11)20-17(22)16(21)14-10-19-15-5-3-2-4-13(14)15/h2-10,19H,1H3,(H,20,22)
InChIKeyLVAWXKZAAWDXBY-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.78
Rot. Bonds4

About methyl 4-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]benzoate

methyl 4-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]benzoate (PubChem CID 2176047) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is methyl 4-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]benzoate
PubChem CID2176047
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Namemethyl 4-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H14N2O4/c1-24-18(23)11-6-8-12(9-7-11)20-17(22)16(21)14-10-19-15-5-3-2-4-13(14)15/h2-10,19H,1H3,(H,20,22)
InChIKeyLVAWXKZAAWDXBY-UHFFFAOYSA-N
XLogP2.78
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]benzoate (CID 2176047) is methyl 4-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]benzoate?
The InChIKey is LVAWXKZAAWDXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-24-18(23)11-6-8-12(9-7-11)20-17(22)16(21)14-10-19-15-5-3-2-4-13(14)15/h2-10,19H,1H3,(H,20,22).
What are the key properties of methyl 4-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]benzoate?
methyl 4-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]benzoate has a molecular weight of 322.32 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 2176047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).