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

• ChemBase ID: 220986
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCc1ccccc1OC
• InChI: InChI=1S/C22H24N2O3/c1-26-16-8-9-19-17(13-16)18-14-24(12-11-20(18)23-19)22(25)10-7-15-5-3-4-6-21(15)27-2/h3-6,8-9,13,23H,7,10-12,14H2,1-2H3
• InChIKey: JMMNVFRJFXNDFR-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-(2-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(2-methoxyphenyl)propan-1-one

Database IDs

• PubChem SID: 164276896
• PubChem CID: 42507097

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: 41.69444 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