methyl (5S)-3-oxo-1H,2H,3H,5H,6H,11H,11bH-indolo[3,2-g]indolizine-5-carboxylate

• ChemBase ID: 216908
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: c12c(C[C@H](N3C1CCC3=O)C(=O)OC)c1c([nH]2)cccc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(C3N1C(=O)CC3)[nH]c1c2cccc1
• InChI: InChI=1S/C16H16N2O3/c1-21-16(20)13-8-10-9-4-2-3-5-11(9)17-15(10)12-6-7-14(19)18(12)13/h2-5,12-13,17H,6-8H2,1H3/t12?,13-/m0/s1
• InChIKey: QVCCUGYLVYNCBO-ABLWVSNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5S)-3-oxo-1H,2H,3H,5H,6H,11H,11bH-indolo[3,2-g]indolizine-5-carboxylate
• IUPAC Traditional name: methyl (5S)-3-oxo-1H,2H,5H,6H,11H,11bH-indolo[3,2-g]indolizine-5-carboxylate

Database IDs

• PubChem SID: 164272818
• PubChem CID: 16407075

CALCULATED PROPERTIES

• Acid pKa: 15.279975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3227922
• LogD (pH = 7.4): 1.3227922
• Log P: 1.3227922
• Molar Refractivity: 76.31 cm^3
• Polarizability: 30.76989 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds