N-(2-methoxyphenyl)-4-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)butanamide

• ChemBase ID: 221287
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)Nc1c(OC)cccc1)C2
• Canonical SMILES: COc1ccccc1NC(=O)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H26N4O3/c1-30-21-10-5-4-9-19(21)26-22(28)11-6-13-24-23(29)27-14-12-17-16-7-2-3-8-18(16)25-20(17)15-27/h2-5,7-10,25H,6,11-15H2,1H3,(H,24,29)(H,26,28)
• InChIKey: WXQKELMTESONAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-4-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)butanamide
• IUPAC Traditional name: N-(2-methoxyphenyl)-4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}butanamide

Database IDs

• PubChem SID: 164277197
• PubChem CID: 42507445

CALCULATED PROPERTIES

• Acid pKa: 12.490736
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.370607
• LogD (pH = 7.4): 2.3706036
• Log P: 2.370607
• Molar Refractivity: 116.9984 cm^3
• Polarizability: 45.182526 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds