11b-methyl-3-oxo-1H,2H,3H,5H,6H,11H,11bH-indolo[3,2-g]indolizine-5-carboxylic acid

• ChemBase ID: 237398
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: c12C3(N(C(Cc1c1c([nH]2)cccc1)C(=O)O)C(=O)CC3)C
• Canonical SMILES: OC(=O)C1Cc2c3ccccc3[nH]c2C2(N1C(=O)CC2)C
• InChI: InChI=1S/C16H16N2O3/c1-16-7-6-13(19)18(16)12(15(20)21)8-10-9-4-2-3-5-11(9)17-14(10)16/h2-5,12,17H,6-8H2,1H3,(H,20,21)
• InChIKey: NZDWCAYIVCYIPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11b-methyl-3-oxo-1H,2H,3H,5H,6H,11H,11bH-indolo[3,2-g]indolizine-5-carboxylic acid
• IUPAC Traditional name: 11b-methyl-3-oxo-1H,2H,5H,6H,11H-indolo[3,2-g]indolizine-5-carboxylic acid
• Synonyms: 11b-Methyl-3-oxo-2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06350993
• PubChem SID: 164293308
• PubChem CID: 2998301

CALCULATED PROPERTIES

• Acid pKa: 3.9969382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.054948892
• LogD (pH = 7.4): -1.70335
• Log P: 1.4574748
• Molar Refractivity: 76.1791 cm^3
• Polarizability: 30.51648 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.39

Product Information

• Purity: 95%