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

• ChemBase ID: 221249
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)NCc1ncccc1)C2
• Canonical SMILES: O=C(NCc1ccccn1)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H23N5O2/c27-20(24-13-15-5-3-4-10-22-15)8-11-23-21(28)26-12-9-17-16-6-1-2-7-18(16)25-19(17)14-26/h1-7,10,25H,8-9,11-14H2,(H,23,28)(H,24,27)
• InChIKey: SIPFPHYJHHFDRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277159
• PubChem CID: 42507400

CALCULATED PROPERTIES

• Acid pKa: 14.780551
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.79233855
• LogD (pH = 7.4): 0.8100897
• Log P: 0.81032115
• Molar Refractivity: 106.1553 cm^3
• Polarizability: 41.773438 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