ethyl 5-(2-amino-3-ethoxy-3-oxopropanoyl)-3-methyl-2-oxo-1H-indole-3-carboxylate

C17H20N2O6 — CID 70394280

IUPACethyl 5-(2-amino-3-ethoxy-3-oxopropanoyl)-3-methyl-2-oxo-1H-indole-3-carboxylate
SMILESCCOC(=O)C(N)C(=O)c1ccc2c(c1)C(C)(C(=O)OCC)C(=O)N2
InChIInChI=1S/C17H20N2O6/c1-4-24-14(21)12(18)13(20)9-6-7-11-10(8-9)17(3,15(22)19-11)16(23)25-5-2/h6-8,12H,4-5,18H2,1-3H3,(H,19,22)
InChIKeyLZGPHJKBWAHKEZ-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.53
Rot. Bonds6

About ethyl 5-(2-amino-3-ethoxy-3-oxopropanoyl)-3-methyl-2-oxo-1H-indole-3-carboxylate

ethyl 5-(2-amino-3-ethoxy-3-oxopropanoyl)-3-methyl-2-oxo-1H-indole-3-carboxylate (PubChem CID 70394280) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is ethyl 5-(2-amino-3-ethoxy-3-oxopropanoyl)-3-methyl-2-oxo-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-amino-3-ethoxy-3-oxopropanoyl)-3-methyl-2-oxo-1H-indole-3-carboxylate
PubChem CID70394280
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Nameethyl 5-(2-amino-3-ethoxy-3-oxopropanoyl)-3-methyl-2-oxo-1H-indole-3-carboxylate
SMILESCCOC(=O)C(N)C(=O)c1ccc2c(c1)C(C)(C(=O)OCC)C(=O)N2
InChIInChI=1S/C17H20N2O6/c1-4-24-14(21)12(18)13(20)9-6-7-11-10(8-9)17(3,15(22)19-11)16(23)25-5-2/h6-8,12H,4-5,18H2,1-3H3,(H,19,22)
InChIKeyLZGPHJKBWAHKEZ-UHFFFAOYSA-N
XLogP0.53
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-amino-3-ethoxy-3-oxopropanoyl)-3-methyl-2-oxo-1H-indole-3-carboxylate?
The IUPAC name of ethyl 5-(2-amino-3-ethoxy-3-oxopropanoyl)-3-methyl-2-oxo-1H-indole-3-carboxylate (CID 70394280) is ethyl 5-(2-amino-3-ethoxy-3-oxopropanoyl)-3-methyl-2-oxo-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-amino-3-ethoxy-3-oxopropanoyl)-3-methyl-2-oxo-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-amino-3-ethoxy-3-oxopropanoyl)-3-methyl-2-oxo-1H-indole-3-carboxylate is CCOC(=O)C(N)C(=O)c1ccc2c(c1)C(C)(C(=O)OCC)C(=O)N2.
What is the InChIKey of ethyl 5-(2-amino-3-ethoxy-3-oxopropanoyl)-3-methyl-2-oxo-1H-indole-3-carboxylate?
The InChIKey is LZGPHJKBWAHKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-4-24-14(21)12(18)13(20)9-6-7-11-10(8-9)17(3,15(22)19-11)16(23)25-5-2/h6-8,12H,4-5,18H2,1-3H3,(H,19,22).
What are the key properties of ethyl 5-(2-amino-3-ethoxy-3-oxopropanoyl)-3-methyl-2-oxo-1H-indole-3-carboxylate?
ethyl 5-(2-amino-3-ethoxy-3-oxopropanoyl)-3-methyl-2-oxo-1H-indole-3-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-amino-3-ethoxy-3-oxopropanoyl)-3-methyl-2-oxo-1H-indole-3-carboxylate is sourced from PubChem (CID 70394280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).