(2E)-3-(furan-2-yl)-1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}prop-2-en-1-one

• ChemBase ID: 220568
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)/C=C/c1occc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)/C=C/c1ccco1
• InChI: InChI=1S/C19H18N2O3/c1-23-14-4-6-17-15(11-14)16-12-21(9-8-18(16)20-17)19(22)7-5-13-3-2-10-24-13/h2-7,10-11,20H,8-9,12H2,1H3/b7-5+
• InChIKey: YJNAFKAUTOEGRH-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(furan-2-yl)-1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(furan-2-yl)-1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}prop-2-en-1-one

Database IDs

• PubChem SID: 164276478
• PubChem CID: 42506562

CALCULATED PROPERTIES

• Acid pKa: 15.842741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2334704
• LogD (pH = 7.4): 2.233494
• Log P: 2.2334945
• Molar Refractivity: 92.5262 cm^3
• Polarizability: 35.86392 Å^3
• Polar Surface Area: 58.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds