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

• ChemBase ID: 221137
• Molecular Formular: C23H25N5O3
• Molecular Mass: 419.4763
• Monoisotopic Mass: 419.19573969
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)Nc1cc(NC(=O)C)ccc1)C2
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H25N5O3/c1-15(29)25-16-5-4-6-17(13-16)26-22(30)9-11-24-23(31)28-12-10-19-18-7-2-3-8-20(18)27-21(19)14-28/h2-8,13,27H,9-12,14H2,1H3,(H,24,31)(H,25,29)(H,26,30)
• InChIKey: XISRNGRHICQDTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277047
• PubChem CID: 42507262

CALCULATED PROPERTIES

• Acid pKa: 13.621817
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.4773273
• LogD (pH = 7.4): 1.4773271
• Log P: 1.4773273
• Molar Refractivity: 120.6432 cm^3
• Polarizability: 45.699684 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds