methyl (2S)-3-phenyl-2-{9H-pyrido[3,4-b]indol-3-ylformamido}propanoate

• ChemBase ID: 216458
• Molecular Formular: C22H19N3O3
• Molecular Mass: 373.40456
• Monoisotopic Mass: 373.14264148
• SMILES: [nH]1c2c(c3c1cccc3)cc(C(=O)N[C@H](C(=O)OC)Cc1ccccc1)nc2
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1ncc2c(c1)c1ccccc1[nH]2)Cc1ccccc1
• InChI: InChI=1S/C22H19N3O3/c1-28-22(27)19(11-14-7-3-2-4-8-14)25-21(26)18-12-16-15-9-5-6-10-17(15)24-20(16)13-23-18/h2-10,12-13,19,24H,11H2,1H3,(H,25,26)/t19-/m0/s1
• InChIKey: XYKQZRKCMHGCBT-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-phenyl-2-{9H-pyrido[3,4-b]indol-3-ylformamido}propanoate
• IUPAC Traditional name: methyl (2S)-3-phenyl-2-{9H-pyrido[3,4-b]indol-3-ylformamido}propanoate

Database IDs

• PubChem SID: 164272368
• PubChem CID: 8016119

CALCULATED PROPERTIES

• Acid pKa: 12.40868
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1823335
• LogD (pH = 7.4): 3.182344
• Log P: 3.182348
• Molar Refractivity: 104.885 cm^3
• Polarizability: 42.735386 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds