methyl 3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanoate

• ChemBase ID: 219805
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)OC)C2
• Canonical SMILES: COC(=O)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C16H19N3O3/c1-22-15(20)6-8-17-16(21)19-9-7-12-11-4-2-3-5-13(11)18-14(12)10-19/h2-5,18H,6-10H2,1H3,(H,17,21)
• InChIKey: WLRZJWMMWTWGRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275715
• PubChem CID: 17571691

CALCULATED PROPERTIES

• Acid pKa: 15.022133
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9512091
• LogD (pH = 7.4): 0.9512092
• Log P: 0.9512092
• Molar Refractivity: 82.272 cm^3
• Polarizability: 32.636047 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds