(2S)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylpentanoic acid

• ChemBase ID: 211232
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: c1(n(c2c(c1)c(cc(c2)OC)OC)C)C(=O)N[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)c1cc2c(n1C)cc(cc2OC)OC)C
• InChI: InChI=1S/C18H24N2O5/c1-6-10(2)16(18(22)23)19-17(21)14-9-12-13(20(14)3)7-11(24-4)8-15(12)25-5/h7-10,16H,6H2,1-5H3,(H,19,21)(H,22,23)/t10?,16-/m0/s1
• InChIKey: MASQGKXAHUAYBN-CSPPYYTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(4,6-dimethoxy-1-methylindol-2-yl)formamido]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164267142
• PubChem CID: 16403743

CALCULATED PROPERTIES

• Acid pKa: 3.5382833
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39861438
• LogD (pH = 7.4): -1.0101299
• Log P: 2.3534703
• Molar Refractivity: 92.9953 cm^3
• Polarizability: 36.744244 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds