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

• ChemBase ID: 220924
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H24N2O4/c1-26-15-5-6-18-16(12-15)17-13-24(9-8-19(17)23-18)22(25)11-14-4-7-20(27-2)21(10-14)28-3/h4-7,10,12,23H,8-9,11,13H2,1-3H3
• InChIKey: LGQPUEAGNNJQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276834
• PubChem CID: 42507020

CALCULATED PROPERTIES

• Acid pKa: 15.842881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.332813
• LogD (pH = 7.4): 2.332813
• Log P: 2.332813
• Molar Refractivity: 107.3674 cm^3
• Polarizability: 42.356987 Å^3
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds