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

• ChemBase ID: 220956
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)NCCC(C)C)C2
• Canonical SMILES: CC(CCNC(=O)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C20H28N4O2/c1-14(2)7-10-21-19(25)8-11-22-20(26)24-12-9-16-15-5-3-4-6-17(15)23-18(16)13-24/h3-6,14,23H,7-13H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: OATHSKKDHUABHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276866
• PubChem CID: 42507064

CALCULATED PROPERTIES

• Acid pKa: 15.095252
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.8329666
• LogD (pH = 7.4): 1.8329667
• Log P: 1.8329667
• Molar Refractivity: 102.644 cm^3
• Polarizability: 40.44873 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds