Diethyl 2-acetamido-2-((5-(phenylmethoxy)indol-3-yl)methyl)malonate
Basic information
- CAS
50469-23-3- Standard SMILES
CCOC(=O)C(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)(NC(C)=O)C(=O)OCC- InChIKey
AIHVUEYJDRTUHZ-UHFFFAOYSA-N- Molecular formula
- C25H28N2O6
- Average molar mass
- 452.5 g/mol
- Monoisotopic mass
- 452.19473662
Names & identifiers
- Preferred name
- Diethyl 2-acetamido-2-((5-(phenylmethoxy)indol-3-yl)methyl)malonate
- IUPAC
- diethyl 2-acetamido-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate
- English name
- diethyl 2-acetamido-2-((5-(phenylmethoxy)indol-3-yl)methyl)malonate
- Molecular formula
- C25H28N2O6
- Molecular weight
- 452.5
Names & synonyms
50469-23-3Diethyl 2-acetamido-2-((5-(phenylmethoxy)indol-3-yl)methyl)malonateEINECS 256-598-0NSC17820DTXSID40198495AIHVUEYJDRTUHZ-UHFFFAOYSA-NNSC 17820NSC-17820DB-264775NS00057611Diethyl acetamido{[5-(benzyloxy)-1H-indol-3-yl]methyl}propanedioate2-Acetylamino-2-(5-benzyloxy-1H-indol-3-ylmethyl)malonic acid diethyl ester
Show more names
Propanedioic acid, 2-(acetylamino)-2-[[5-(phenylmethoxy)-1H-indol-3-yl]methyl]-, 1,3-diethyl ester
Database identifiers
- CAS
50469-23-3- PubChem CID
- 95105
- DTXSID
DTXSID40198495- EC Number
- 256-598-0
- Nikkaji
- J26.798H
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 12
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 660
Physicochemical properties
- Melting point
- 166 · 166-168 °C(Solv: water (7732-18-5); ethanol (64-17-5))
- Boiling point
- 657.4 · 657.4±55.0 °C(Predicted)
- Density
- 1.241 · 1.241±0.06 g/cm3(Predicted)
- pka
- 12.01 · 12.01±0.46(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…