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

• ChemBase ID: 221457
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)Nc1ccc(cc1)O)C2
• Canonical SMILES: O=C(Nc1ccc(cc1)O)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H24N4O3/c27-16-9-7-15(8-10-16)24-21(28)6-3-12-23-22(29)26-13-11-18-17-4-1-2-5-19(17)25-20(18)14-26/h1-2,4-5,7-10,25,27H,3,6,11-14H2,(H,23,29)(H,24,28)
• InChIKey: CVSYCMZOCLRROU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277367
• PubChem CID: 29147395

CALCULATED PROPERTIES

• Acid pKa: 9.461564
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.2246656
• LogD (pH = 7.4): 2.2209823
• Log P: 2.2247128
• Molar Refractivity: 112.5161 cm^3
• Polarizability: 43.26574 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