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

• ChemBase ID: 220652
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)c1occc1)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1ccco1
• InChI: InChI=1S/C17H16N2O3/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/h2-5,8-9,18H,6-7,10H2,1H3
• InChIKey: YLGCSCXADZCSMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276562
• PubChem CID: 42506666

CALCULATED PROPERTIES

• Acid pKa: 15.842722
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7282369
• LogD (pH = 7.4): 1.7282369
• Log P: 1.7282369
• Molar Refractivity: 82.7805 cm^3
• Polarizability: 32.132004 Å^3
• Polar Surface Area: 58.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds