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

• ChemBase ID: 220880
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)Nc1cc(O)ccc1)C2
• Canonical SMILES: O=C(Nc1cccc(c1)O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H20N4O3/c25-14-5-3-4-13(10-14)22-19(26)11-21-20(27)24-9-8-16-15-6-1-2-7-17(15)23-18(16)12-24/h1-7,10,23,25H,8-9,11-12H2,(H,21,27)(H,22,26)
• InChIKey: NBRPHDHLLJQFQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276790
• PubChem CID: 42506966

CALCULATED PROPERTIES

• Acid pKa: 9.234366
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.6989594
• LogD (pH = 7.4): 1.6927642
• Log P: 1.699039
• Molar Refractivity: 103.0617 cm^3
• Polarizability: 39.58264 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds