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

• ChemBase ID: 216683
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: [nH]1c2c(c3c1cccc3)cc(C(=O)N[C@H](C(=O)OC)CCSC)nc2
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)c1ncc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H19N3O3S/c1-24-18(23)14(7-8-25-2)21-17(22)15-9-12-11-5-3-4-6-13(11)20-16(12)10-19-15/h3-6,9-10,14,20H,7-8H2,1-2H3,(H,21,22)/t14-/m0/s1
• InChIKey: VYTDVVGLYAAFPS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272593
• PubChem CID: 8016269

CALCULATED PROPERTIES

• Acid pKa: 12.408874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1774354
• LogD (pH = 7.4): 2.1774461
• Log P: 2.17745
• Molar Refractivity: 97.3547 cm^3
• Polarizability: 39.861454 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds