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

• ChemBase ID: 224319
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)C(=O)Nc2cc(OC)ccc2)C1
• Canonical SMILES: COc1cccc(c1)NC(=O)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H19N3O3/c1-26-14-6-4-5-13(11-14)21-19(24)20(25)23-10-9-18-16(12-23)15-7-2-3-8-17(15)22-18/h2-8,11,22H,9-10,12H2,1H3,(H,21,24)
• InChIKey: BROMIALSLSGBIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280229
• PubChem CID: 51052290

CALCULATED PROPERTIES

• Acid pKa: 11.044697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2077107
• LogD (pH = 7.4): 2.2076182
• Log P: 2.207712
• Molar Refractivity: 99.7913 cm^3
• Polarizability: 38.519157 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds