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

• ChemBase ID: 211197
• 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)CC(C)C
• Canonical SMILES: COc1cc(OC)cc2c1cc(n2C)C(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C18H24N2O5/c1-10(2)6-13(18(22)23)19-17(21)15-9-12-14(20(15)3)7-11(24-4)8-16(12)25-5/h7-10,13H,6H2,1-5H3,(H,19,21)(H,22,23)/t13-/m0/s1
• InChIKey: FGUWQTGFAZUZGB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267107
• PubChem CID: 7069908

CALCULATED PROPERTIES

• Acid pKa: 3.5419712
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.32421935
• LogD (pH = 7.4): -1.0869071
• Log P: 2.2755165
• Molar Refractivity: 93.0723 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