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

• ChemBase ID: 221159
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)Nc1cc(O)ccc1)C2
• Canonical SMILES: O=C(Nc1cccc(c1)O)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H22N4O3/c26-15-5-3-4-14(12-15)23-20(27)8-10-22-21(28)25-11-9-17-16-6-1-2-7-18(16)24-19(17)13-25/h1-7,12,24,26H,8-11,13H2,(H,22,28)(H,23,27)
• InChIKey: RNZZJQXQHQUBQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277069
• PubChem CID: 42507284

CALCULATED PROPERTIES

• Acid pKa: 9.237015
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.9359726
• LogD (pH = 7.4): 1.9298147
• Log P: 1.9360517
• Molar Refractivity: 107.7611 cm^3
• Polarizability: 41.424423 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds