methyl 2-oxo-2-(1-oxo-2,3,4,9-tetrahydro-1H-carbazol-2-yl)acetate

• ChemBase ID: 185009
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: c12c(c3c([nH]1)cccc3)CCC(C2=O)C(=O)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)C1CCc2c(C1=O)[nH]c1c2cccc1
• InChI: InChI=1S/C15H13NO4/c1-20-15(19)14(18)10-7-6-9-8-4-2-3-5-11(8)16-12(9)13(10)17/h2-5,10,16H,6-7H2,1H3
• InChIKey: OKNMLZRBDRKEJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-2-(1-oxo-2,3,4,9-tetrahydro-1H-carbazol-2-yl)acetate
• IUPAC Traditional name: methyl 2-oxo-2-(1-oxo-2,3,4,9-tetrahydrocarbazol-2-yl)acetate

Database IDs

• PubChem SID: 164240919
• PubChem CID: 4271071

CALCULATED PROPERTIES

• Acid pKa: 9.930525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7029977
• LogD (pH = 7.4): 2.7017465
• Log P: 2.7030137
• Molar Refractivity: 71.6975 cm^3
• Polarizability: 28.589848 Å^3
• Polar Surface Area: 76.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds