N-(3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)propanamide

• ChemBase ID: 761588
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc(NC(=O)CC)ccc1)C2
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H21N3O2/c1-2-20(25)22-15-7-5-6-14(12-15)21(26)24-11-10-17-16-8-3-4-9-18(16)23-19(17)13-24/h3-9,12,23H,2,10-11,13H2,1H3,(H,22,25)
• InChIKey: XNBUQNKEZBCAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)propanamide
• IUPAC Traditional name: N-(3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)propanamide
• Synonyms: N-[3-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.826478
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.992609
• LogD (pH = 7.4): 2.992609
• Log P: 2.9926093
• Molar Refractivity: 103.3059 cm^3
• Polarizability: 39.477524 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.09
• LOG S: -4.37
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3