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

• ChemBase ID: 220951
• Molecular Formular: C21H18N2O3
• Molecular Mass: 346.37922
• Monoisotopic Mass: 346.13174245
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)c1oc3c(c1)cccc3)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H18N2O3/c1-25-14-6-7-17-15(11-14)16-12-23(9-8-18(16)22-17)21(24)20-10-13-4-2-3-5-19(13)26-20/h2-7,10-11,22H,8-9,12H2,1H3
• InChIKey: SXTJZTGQCKJPNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276861
• PubChem CID: 42507055

CALCULATED PROPERTIES

• Acid pKa: 15.842722
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7471147
• LogD (pH = 7.4): 2.7471147
• Log P: 2.7471147
• Molar Refractivity: 99.1082 cm^3
• Polarizability: 39.6741 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