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

• ChemBase ID: 220954
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)N(Cc1ccccc1)C)C2
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H26N4O2/c1-26(15-17-7-3-2-4-8-17)22(28)11-13-24-23(29)27-14-12-19-18-9-5-6-10-20(18)25-21(19)16-27/h2-10,25H,11-16H2,1H3,(H,24,29)
• InChIKey: CTWOEUWPZSRQBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276864
• PubChem CID: 42507062

CALCULATED PROPERTIES

• Acid pKa: 15.101728
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1701977
• LogD (pH = 7.4): 2.1701977
• Log P: 2.1701977
• Molar Refractivity: 113.7311 cm^3
• Polarizability: 44.52609 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds