methyl 3-(1-hydroxy-2-methoxy-2-oxoethyl)-1-oxido-3H-indol-1-ium-2-carboxylate

HCID 342145

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Basic information

CAS: 74640-77-0
Standard SMILES: COC(=O)C1=[N+]([O-])c2ccccc2C1C(O)C(=O)OC
InChIKey: CAIXDWSEGYEVLC-UHFFFAOYSA-N
Molecular formula: C13H13NO6
Average molar mass: 279.24 g/mol
Monoisotopic mass: 279.07428713

Names & identifiers

Preferred name: methyl 3-(1-hydroxy-2-methoxy-2-oxoethyl)-1-oxido-3H-indol-1-ium-2-carboxylate
IUPAC: methyl 3-(1-hydroxy-2-methoxy-2-oxoethyl)-1-oxido-3H-indol-1-ium-2-carboxylate

Names & synonyms

74640-77-0NSC377615methyl 3-(1-hydroxy-2-methoxy-2-oxoethyl)-1-oxido-3H-indol-1-ium-2-carboxylateDTXSID90321554NSC-377615Methyl 3-(1-hydroxy-2-methoxy-2-oxoethyl)-1-oxo-3H-1lambda~5~-indole-2-carboxylate

Database identifiers

CAS: 74640-77-0
PubChem CID: 342145
DTXSID: DTXSID90321554

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 102 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 20
Formal charge: 0
Complexity: 446

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