8-methoxy-2-(oxolane-2-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 221682
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)C1OCCC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C1CCCO1
• InChI: InChI=1S/C17H20N2O3/c1-21-11-4-5-14-12(9-11)13-10-19(7-6-15(13)18-14)17(20)16-3-2-8-22-16/h4-5,9,16,18H,2-3,6-8,10H2,1H3
• InChIKey: HCRWJTXKKZZSCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-(oxolane-2-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 8-methoxy-2-(oxolane-2-carbonyl)-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164277592
• PubChem CID: 42648869

CALCULATED PROPERTIES

• Acid pKa: 15.842826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2574481
• LogD (pH = 7.4): 1.2574481
• Log P: 1.2574481
• Molar Refractivity: 83.4588 cm^3
• Polarizability: 33.214146 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds