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

• ChemBase ID: 221722
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H23N3O3/c1-28-20-9-5-4-8-19(20)24-21(26)10-11-22(27)25-13-12-18-16(14-25)15-6-2-3-7-17(15)23-18/h2-9,23H,10-14H2,1H3,(H,24,26)
• InChIKey: HRZGEISOBMCEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277632
• PubChem CID: 29148073

CALCULATED PROPERTIES

• Acid pKa: 12.477688
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0729804
• LogD (pH = 7.4): 2.072977
• Log P: 2.0729804
• Molar Refractivity: 108.8897 cm^3
• Polarizability: 42.207626 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds