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

• ChemBase ID: 220743
• Molecular Formular: C21H18N2O3
• Molecular Mass: 346.37922
• Monoisotopic Mass: 346.13174245
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)/C=C/c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18N2O3/c24-21(8-6-14-5-7-19-20(11-14)26-13-25-19)23-10-9-18-16(12-23)15-3-1-2-4-17(15)22-18/h1-8,11,22H,9-10,12-13H2/b8-6+
• InChIKey: SLZZMFJXBGOTPB-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276653
• PubChem CID: 41267769

CALCULATED PROPERTIES

• Acid pKa: 15.514111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9541223
• LogD (pH = 7.4): 2.954152
• Log P: 2.9541526
• Molar Refractivity: 99.439 cm^3
• Polarizability: 38.950165 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