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

• ChemBase ID: 220991
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)/C=C/c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20N2O4/c1-26-15-4-5-18-16(11-15)17-12-24(9-8-19(17)23-18)22(25)7-3-14-2-6-20-21(10-14)28-13-27-20/h2-7,10-11,23H,8-9,12-13H2,1H3/b7-3+
• InChIKey: PPCJBNSBGPQCAP-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276901
• PubChem CID: 42507103

CALCULATED PROPERTIES

• Acid pKa: 15.842741
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.796451
• LogD (pH = 7.4): 2.796481
• Log P: 2.7964814
• Molar Refractivity: 105.9022 cm^3
• Polarizability: 41.457283 Å^3
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds