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

• ChemBase ID: 216782
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: [nH]1c2c(c3c1cccc3)cc(C(=O)N[C@H](C(=O)OC)C)nc2
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1ncc2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C16H15N3O3/c1-9(16(21)22-2)18-15(20)13-7-11-10-5-3-4-6-12(10)19-14(11)8-17-13/h3-9,19H,1-2H3,(H,18,20)/t9-/m0/s1
• InChIKey: SGPKQVKGPYNARM-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272692
• PubChem CID: 8016348

CALCULATED PROPERTIES

• Acid pKa: 12.4090805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.526007
• LogD (pH = 7.4): 1.5260177
• Log P: 1.5260216
• Molar Refractivity: 80.266 cm^3
• Polarizability: 33.11694 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds