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

• ChemBase ID: 220477
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)N[C@H](C(=O)OC)Cc1ccccc1)C2
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1)[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-28-21(26)19(13-15-7-3-2-4-8-15)24-22(27)25-12-11-17-16-9-5-6-10-18(16)23-20(17)14-25/h2-10,19,23H,11-14H2,1H3,(H,24,27)/t19-/m0/s1
• InChIKey: SNUMVKUEXBGNIX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276387
• PubChem CID: 17572281

CALCULATED PROPERTIES

• Acid pKa: 14.388971
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.939287
• LogD (pH = 7.4): 2.939287
• Log P: 2.939287
• Molar Refractivity: 106.6855 cm^3
• Polarizability: 42.23398 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds