(2S)-N-[(2S)-1-hydroxypropan-2-yl]-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide

• ChemBase ID: 211042
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@H](C(=O)N[C@H](CO)C)C)c2)C
• Canonical SMILES: OC[C@@H](NC(=O)[C@@H](NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2)C)C
• InChI: InChI=1S/C19H22N4O3/c1-10(9-24)20-18(25)12(3)22-19(26)16-8-14-13-6-4-5-7-15(13)23-17(14)11(2)21-16/h4-8,10,12,23-24H,9H2,1-3H3,(H,20,25)(H,22,26)/t10-,12-/m0/s1
• InChIKey: RZPJYXQBFWXNQH-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2S)-1-hydroxypropan-2-yl]-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide
• IUPAC Traditional name: (2S)-N-[(2S)-1-hydroxypropan-2-yl]-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide

Database IDs

• PubChem SID: 164266952
• PubChem CID: 7094018

CALCULATED PROPERTIES

• Acid pKa: 12.891777
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.6546258
• LogD (pH = 7.4): 0.6547019
• Log P: 0.65470415
• Molar Refractivity: 97.5184 cm^3
• Polarizability: 39.62525 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds