methyl 4-[1-(2-amino-2-oxoethyl)-2,3-dioxoindol-5-yl]benzoate

C18H14N2O5 — CID 91927527

IUPACmethyl 4-[1-(2-amino-2-oxoethyl)-2,3-dioxoindol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)C(=O)C(=O)N3CC(N)=O)cc1
InChIInChI=1S/C18H14N2O5/c1-25-18(24)11-4-2-10(3-5-11)12-6-7-14-13(8-12)16(22)17(23)20(14)9-15(19)21/h2-8H,9H2,1H3,(H2,19,21)
InChIKeyOGOHJYBNTDDZOQ-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.15
Rot. Bonds4

About methyl 4-[1-(2-amino-2-oxoethyl)-2,3-dioxoindol-5-yl]benzoate

methyl 4-[1-(2-amino-2-oxoethyl)-2,3-dioxoindol-5-yl]benzoate (PubChem CID 91927527) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is methyl 4-[1-(2-amino-2-oxoethyl)-2,3-dioxoindol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(2-amino-2-oxoethyl)-2,3-dioxoindol-5-yl]benzoate
PubChem CID91927527
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Namemethyl 4-[1-(2-amino-2-oxoethyl)-2,3-dioxoindol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)C(=O)C(=O)N3CC(N)=O)cc1
InChIInChI=1S/C18H14N2O5/c1-25-18(24)11-4-2-10(3-5-11)12-6-7-14-13(8-12)16(22)17(23)20(14)9-15(19)21/h2-8H,9H2,1H3,(H2,19,21)
InChIKeyOGOHJYBNTDDZOQ-UHFFFAOYSA-N
XLogP1.15
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(2-amino-2-oxoethyl)-2,3-dioxoindol-5-yl]benzoate?
The IUPAC name of methyl 4-[1-(2-amino-2-oxoethyl)-2,3-dioxoindol-5-yl]benzoate (CID 91927527) is methyl 4-[1-(2-amino-2-oxoethyl)-2,3-dioxoindol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(2-amino-2-oxoethyl)-2,3-dioxoindol-5-yl]benzoate?
The canonical SMILES for methyl 4-[1-(2-amino-2-oxoethyl)-2,3-dioxoindol-5-yl]benzoate is COC(=O)c1ccc(-c2ccc3c(c2)C(=O)C(=O)N3CC(N)=O)cc1.
What is the InChIKey of methyl 4-[1-(2-amino-2-oxoethyl)-2,3-dioxoindol-5-yl]benzoate?
The InChIKey is OGOHJYBNTDDZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-25-18(24)11-4-2-10(3-5-11)12-6-7-14-13(8-12)16(22)17(23)20(14)9-15(19)21/h2-8H,9H2,1H3,(H2,19,21).
What are the key properties of methyl 4-[1-(2-amino-2-oxoethyl)-2,3-dioxoindol-5-yl]benzoate?
methyl 4-[1-(2-amino-2-oxoethyl)-2,3-dioxoindol-5-yl]benzoate has a molecular weight of 338.32 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-amino-2-oxoethyl)-2,3-dioxoindol-5-yl]benzoate is sourced from PubChem (CID 91927527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).