N-[2-(4-methoxyphenyl)ethyl]-4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

• ChemBase ID: 221776
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H27N3O3/c1-30-18-8-6-17(7-9-18)12-14-25-23(28)10-11-24(29)27-15-13-22-20(16-27)19-4-2-3-5-21(19)26-22/h2-9,26H,10-16H2,1H3,(H,25,28)
• InChIKey: ZMUWIXBMJDOOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277686
• PubChem CID: 29148229

CALCULATED PROPERTIES

• Acid pKa: 15.286854
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.068546
• LogD (pH = 7.4): 2.0685463
• Log P: 2.0685463
• Molar Refractivity: 116.6989 cm^3
• Polarizability: 45.904358 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds