N-(furan-2-ylmethyl)-4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

• ChemBase ID: 221703
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)NCc1occc1
• Canonical SMILES: O=C(NCc1ccco1)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H21N3O3/c24-19(21-12-14-4-3-11-26-14)7-8-20(25)23-10-9-18-16(13-23)15-5-1-2-6-17(15)22-18/h1-6,11,22H,7-10,12-13H2,(H,21,24)
• InChIKey: MJAJLNVZMGSGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-4-oxo-4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

Database IDs

• PubChem SID: 164277613
• PubChem CID: 29148029

CALCULATED PROPERTIES

• Acid pKa: 13.809911
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9978029
• LogD (pH = 7.4): 0.9978029
• Log P: 0.99780303
• Molar Refractivity: 97.8716 cm^3
• Polarizability: 38.398403 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds