methyl 1-methyl-2-oxo-3H-indole-3-carboxylate

C11H11NO3 — CID 11805845

IUPACmethyl 1-methyl-2-oxo-3H-indole-3-carboxylate
SMILESCOC(=O)C1C(=O)N(C)c2ccccc21
InChIInChI=1S/C11H11NO3/c1-12-8-6-4-3-5-7(8)9(10(12)13)11(14)15-2/h3-6,9H,1-2H3
InChIKeyOHUJQSCZPDJTCB-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.92
Rot. Bonds1

About methyl 1-methyl-2-oxo-3H-indole-3-carboxylate

methyl 1-methyl-2-oxo-3H-indole-3-carboxylate (PubChem CID 11805845) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl 1-methyl-2-oxo-3H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-2-oxo-3H-indole-3-carboxylate
PubChem CID11805845
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl 1-methyl-2-oxo-3H-indole-3-carboxylate
SMILESCOC(=O)C1C(=O)N(C)c2ccccc21
InChIInChI=1S/C11H11NO3/c1-12-8-6-4-3-5-7(8)9(10(12)13)11(14)15-2/h3-6,9H,1-2H3
InChIKeyOHUJQSCZPDJTCB-UHFFFAOYSA-N
XLogP0.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 1-methyl-2-oxo-3H-indole-3-carboxylate?
The IUPAC name of methyl 1-methyl-2-oxo-3H-indole-3-carboxylate (CID 11805845) is methyl 1-methyl-2-oxo-3H-indole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-2-oxo-3H-indole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-2-oxo-3H-indole-3-carboxylate is COC(=O)C1C(=O)N(C)c2ccccc21.
What is the InChIKey of methyl 1-methyl-2-oxo-3H-indole-3-carboxylate?
The InChIKey is OHUJQSCZPDJTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-12-8-6-4-3-5-7(8)9(10(12)13)11(14)15-2/h3-6,9H,1-2H3.
What are the key properties of methyl 1-methyl-2-oxo-3H-indole-3-carboxylate?
methyl 1-methyl-2-oxo-3H-indole-3-carboxylate has a molecular weight of 205.21 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-2-oxo-3H-indole-3-carboxylate is sourced from PubChem (CID 11805845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).