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

• ChemBase ID: 220825
• Molecular Formular: C21H20N2O2
• Molecular Mass: 332.3957
• Monoisotopic Mass: 332.15247789
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)/C=C/c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C21H20N2O2/c1-25-16-8-9-19-17(13-16)18-14-23(12-11-20(18)22-19)21(24)10-7-15-5-3-2-4-6-15/h2-10,13,22H,11-12,14H2,1H3/b10-7+
• InChIKey: OOJOXNGFGRWKME-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276735
• PubChem CID: 42506890

CALCULATED PROPERTIES

• Acid pKa: 15.842741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1732175
• LogD (pH = 7.4): 3.1732473
• Log P: 3.1732478
• Molar Refractivity: 100.1353 cm^3
• Polarizability: 39.040085 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds