2-(2-methoxy-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenoxy)acetamide

• ChemBase ID: 186521
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(OCC(=O)N)cc1)OC)cccc3
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C20H21N3O3/c1-25-17-10-12(6-7-16(17)26-11-18(21)24)19-20-14(8-9-22-19)13-4-2-3-5-15(13)23-20/h2-7,10,19,22-23H,8-9,11H2,1H3,(H2,21,24)
• InChIKey: IHIBEVCEOJFSGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenoxy)acetamide
• IUPAC Traditional name: 2-(2-methoxy-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenoxy)acetamide

Database IDs

• PubChem SID: 164242431
• PubChem CID: 3823906

CALCULATED PROPERTIES

• Acid pKa: 15.1014805
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.82167995
• LogD (pH = 7.4): 0.91068065
• Log P: 1.7301847
• Molar Refractivity: 98.6956 cm^3
• Polarizability: 39.4495 Å^3
• Polar Surface Area: 89.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds