1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-phenylbutan-1-one

• ChemBase ID: 220653
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C22H24N2O2/c1-26-17-10-11-20-18(14-17)19-15-24(13-12-21(19)23-20)22(25)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-11,14,23H,5,8-9,12-13,15H2,1H3
• InChIKey: NLFFWGOHCUVHAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276563
• PubChem CID: 42506667

CALCULATED PROPERTIES

• Acid pKa: 15.842883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5372925
• LogD (pH = 7.4): 3.537293
• Log P: 3.537293
• Molar Refractivity: 103.643 cm^3
• Polarizability: 41.046017 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds