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

• ChemBase ID: 221181
• Molecular Formular: C24H28N4O4
• Molecular Mass: 436.50352
• Monoisotopic Mass: 436.2110554
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NCCc1cc(c(cc1)OC)OC)C2
• Canonical SMILES: COc1cc(CCNC(=O)CNC(=O)N2CCc3c(C2)[nH]c2c3cccc2)ccc1OC
• InChI: InChI=1S/C24H28N4O4/c1-31-21-8-7-16(13-22(21)32-2)9-11-25-23(29)14-26-24(30)28-12-10-18-17-5-3-4-6-19(17)27-20(18)15-28/h3-8,13,27H,9-12,14-15H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: CRQNESVLZZWBEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277091
• PubChem CID: 42507311

CALCULATED PROPERTIES

• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.462926
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6828276
• LogD (pH = 7.4): 1.6828276
• Log P: 1.6828276
• Molar Refractivity: 121.8164 cm^3
• Polarizability: 47.709335 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds