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

• ChemBase ID: 221560
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)NC(C)C)C2
• Canonical SMILES: CC(NC(=O)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)21-18(24)8-5-10-20-19(25)23-11-9-15-14-6-3-4-7-16(14)22-17(15)12-23/h3-4,6-7,13,22H,5,8-12H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: WRMNEPYMFDNDSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277470
• PubChem CID: 29147669

CALCULATED PROPERTIES

• Acid pKa: 15.036583
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.2840922
• LogD (pH = 7.4): 1.2840928
• Log P: 1.2840928
• Molar Refractivity: 98.1442 cm^3
• Polarizability: 38.605553 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds