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

• ChemBase ID: 221876
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H22N2O2/c1-25-20-9-5-2-6-15(20)10-11-21(24)23-13-12-19-17(14-23)16-7-3-4-8-18(16)22-19/h2-9,22H,10-14H2,1H3
• InChIKey: OOBPGVJFYJKWLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277786
• PubChem CID: 17467019

CALCULATED PROPERTIES

• Acid pKa: 15.514254
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.092724
• LogD (pH = 7.4): 3.0927243
• Log P: 3.0927243
• Molar Refractivity: 99.042 cm^3
• Polarizability: 39.200058 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds