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

• ChemBase ID: 220894
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)NCc1cnccc1)C2
• Canonical SMILES: O=C(NCc1cccnc1)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H23N5O2/c27-20(24-13-15-4-3-9-22-12-15)7-10-23-21(28)26-11-8-17-16-5-1-2-6-18(16)25-19(17)14-26/h1-6,9,12,25H,7-8,10-11,13-14H2,(H,23,28)(H,24,27)
• InChIKey: WBERZHPRSFZQIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276804
• PubChem CID: 42506980

CALCULATED PROPERTIES

• Acid pKa: 14.792598
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.65631
• LogD (pH = 7.4): 0.7278355
• Log P: 0.7288493
• Molar Refractivity: 106.6775 cm^3
• Polarizability: 41.772587 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds