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

• ChemBase ID: 220690
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NCCCOC)C2
• Canonical SMILES: COCCCNC(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H24N4O3/c1-25-10-4-8-19-17(23)11-20-18(24)22-9-7-14-13-5-2-3-6-15(13)21-16(14)12-22/h2-3,5-6,21H,4,7-12H2,1H3,(H,19,23)(H,20,24)
• InChIKey: CPCNSDLDRYWYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276600
• PubChem CID: 42506709

CALCULATED PROPERTIES

• Acid pKa: 14.784938
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.0019799396
• LogD (pH = 7.4): -0.0019799492
• Log P: -0.0019799334
• Molar Refractivity: 95.4313 cm^3
• Polarizability: 37.456276 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