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

• ChemBase ID: 220838
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NCc1occc1)C2
• Canonical SMILES: O=C(CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)NCc1ccco1
• InChI: InChI=1S/C19H20N4O3/c24-18(20-10-13-4-3-9-26-13)11-21-19(25)23-8-7-15-14-5-1-2-6-16(14)22-17(15)12-23/h1-6,9,22H,7-8,10-12H2,(H,20,24)(H,21,25)
• InChIKey: YCHYTTFGMCUBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276748
• PubChem CID: 42506902

CALCULATED PROPERTIES

• Acid pKa: 13.145955
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.7697556
• LogD (pH = 7.4): 0.7697549
• Log P: 0.7697556
• Molar Refractivity: 96.5259 cm^3
• Polarizability: 37.6965 Å^3
• Polar Surface Area: 90.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds