1-O-ethyl 3-O-methyl 2-[(2-oxo-1,3-dihydroindol-6-yl)carbamoyl]propanedioate

C15H16N2O6 — CID 158792058

IUPAC1-O-ethyl 3-O-methyl 2-[(2-oxo-1,3-dihydroindol-6-yl)carbamoyl]propanedioate
SMILESCCOC(=O)C(C(=O)Nc1ccc2c(c1)NC(=O)C2)C(=O)OC
InChIInChI=1S/C15H16N2O6/c1-3-23-15(21)12(14(20)22-2)13(19)16-9-5-4-8-6-11(18)17-10(8)7-9/h4-5,7,12H,3,6H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyBFNRAPMXLCXECJ-UHFFFAOYSA-N
MW320.30 g/mol
LogP0.47
Rot. Bonds5

About 1-O-ethyl 3-O-methyl 2-[(2-oxo-1,3-dihydroindol-6-yl)carbamoyl]propanedioate

1-O-ethyl 3-O-methyl 2-[(2-oxo-1,3-dihydroindol-6-yl)carbamoyl]propanedioate (PubChem CID 158792058) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-[(2-oxo-1,3-dihydroindol-6-yl)carbamoyl]propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-[(2-oxo-1,3-dihydroindol-6-yl)carbamoyl]propanedioate
PubChem CID158792058
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name1-O-ethyl 3-O-methyl 2-[(2-oxo-1,3-dihydroindol-6-yl)carbamoyl]propanedioate
SMILESCCOC(=O)C(C(=O)Nc1ccc2c(c1)NC(=O)C2)C(=O)OC
InChIInChI=1S/C15H16N2O6/c1-3-23-15(21)12(14(20)22-2)13(19)16-9-5-4-8-6-11(18)17-10(8)7-9/h4-5,7,12H,3,6H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyBFNRAPMXLCXECJ-UHFFFAOYSA-N
XLogP0.47
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-O-ethyl 3-O-methyl 2-[(2-oxo-1,3-dihydroindol-6-yl)carbamoyl]propanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-[(2-oxo-1,3-dihydroindol-6-yl)carbamoyl]propanedioate (CID 158792058) is 1-O-ethyl 3-O-methyl 2-[(2-oxo-1,3-dihydroindol-6-yl)carbamoyl]propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-[(2-oxo-1,3-dihydroindol-6-yl)carbamoyl]propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-[(2-oxo-1,3-dihydroindol-6-yl)carbamoyl]propanedioate is CCOC(=O)C(C(=O)Nc1ccc2c(c1)NC(=O)C2)C(=O)OC.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2-[(2-oxo-1,3-dihydroindol-6-yl)carbamoyl]propanedioate?
The InChIKey is BFNRAPMXLCXECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6/c1-3-23-15(21)12(14(20)22-2)13(19)16-9-5-4-8-6-11(18)17-10(8)7-9/h4-5,7,12H,3,6H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 1-O-ethyl 3-O-methyl 2-[(2-oxo-1,3-dihydroindol-6-yl)carbamoyl]propanedioate?
1-O-ethyl 3-O-methyl 2-[(2-oxo-1,3-dihydroindol-6-yl)carbamoyl]propanedioate has a molecular weight of 320.30 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 2-[(2-oxo-1,3-dihydroindol-6-yl)carbamoyl]propanedioate is sourced from PubChem (CID 158792058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).