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

• ChemBase ID: 222930
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C22H24N2O3/c1-26-16-6-3-15(4-7-16)5-10-22(25)24-12-11-21-19(14-24)18-13-17(27-2)8-9-20(18)23-21/h3-4,6-9,13,23H,5,10-12,14H2,1-2H3
• InChIKey: XCQFHHMKTVOZLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278840
• PubChem CID: 45490577

CALCULATED PROPERTIES

• Acid pKa: 15.842883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9350529
• LogD (pH = 7.4): 2.935053
• Log P: 2.935053
• Molar Refractivity: 105.5052 cm^3
• Polarizability: 41.694286 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds