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

• ChemBase ID: 220813
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)NCc1c(OC)cccc1)C2
• Canonical SMILES: COc1ccccc1CNC(=O)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H26N4O3/c1-30-21-9-5-2-6-16(21)14-25-22(28)10-12-24-23(29)27-13-11-18-17-7-3-4-8-19(17)26-20(18)15-27/h2-9,26H,10-15H2,1H3,(H,24,29)(H,25,28)
• InChIKey: VVOVWLASVPWRBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276723
• PubChem CID: 42506877

CALCULATED PROPERTIES

• Acid pKa: 14.8785515
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7888504
• LogD (pH = 7.4): 1.7888504
• Log P: 1.7888504
• Molar Refractivity: 115.2976 cm^3
• Polarizability: 45.189907 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