N-(6-methylheptan-2-yl)-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide

• ChemBase ID: 221278
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)NC(CCCC(C)C)C)C2
• Canonical SMILES: CC(CCCC(NC(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)C)C
• InChI: InChI=1S/C22H32N4O2/c1-15(2)7-6-8-16(3)24-21(27)13-23-22(28)26-12-11-18-17-9-4-5-10-19(17)25-20(18)14-26/h4-5,9-10,15-16,25H,6-8,11-14H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: PMPAZQCCKQKNSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methylheptan-2-yl)-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide
• IUPAC Traditional name: N-(6-methylheptan-2-yl)-2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}acetamide

Database IDs

• PubChem SID: 164277188
• PubChem CID: 42648766

CALCULATED PROPERTIES

• Acid pKa: 14.932591
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.9016664
• LogD (pH = 7.4): 2.9016664
• Log P: 2.9016664
• Molar Refractivity: 111.5654 cm^3
• Polarizability: 44.135983 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds