[2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
Basic information
- CAS
399004-05-8- Standard SMILES
Cc1cc(C)cc(NC(=O)COC(=O)c2n[nH]c3ccccc23)c1- InChIKey
ZSWRDGHJOFVNTO-UHFFFAOYSA-N- Molecular formula
- C18H17N3O3
- Average molar mass
- 323.3 g/mol
- Monoisotopic mass
- 323.12699141
Names & identifiers
- Preferred name
- [2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
- IUPAC
- [2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
Names & synonyms
[2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylateOprea1_054692MLS001007436CHEMBL1319262DTXSID601321752HMS2713A23AKOS002477794399004-05-8SMR000352638Z185448542-(3,5-Dimethylanilino)-2-oxoethyl 1H-indazole-3-carboxylate
Database identifiers
- CAS
399004-05-8- PubChem CID
- 2098549
- DTXSID
DTXSID601321752- ChEMBL
CHEMBL1319262
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 84.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 460
Experimental & physicochemical properties
Solubility2.4 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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