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

• ChemBase ID: 221136
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)Nc1cc(O)ccc1)C2
• Canonical SMILES: O=C(Nc1cccc(c1)O)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H24N4O3/c27-16-6-3-5-15(13-16)24-21(28)9-4-11-23-22(29)26-12-10-18-17-7-1-2-8-19(17)25-20(18)14-26/h1-3,5-8,13,25,27H,4,9-12,14H2,(H,23,29)(H,24,28)
• InChIKey: FDRFTCMAHGVMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277046
• PubChem CID: 42507261

CALCULATED PROPERTIES

• Acid pKa: 9.23717
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.2246337
• LogD (pH = 7.4): 2.2184782
• Log P: 2.2247128
• Molar Refractivity: 112.5161 cm^3
• Polarizability: 43.266514 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds