(2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methyl-1H-indol-2-yl)formamido]butanoic acid

• ChemBase ID: 212446
• Molecular Formular: C18H24N2O6
• Molecular Mass: 364.39296
• Monoisotopic Mass: 364.1634365
• SMILES: n1(c(C(=O)N[C@H](C(=O)O)C(C)C)cc2c1c(c(c(c2)OC)OC)OC)C
• Canonical SMILES: COc1cc2cc(n(c2c(c1OC)OC)C)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C18H24N2O6/c1-9(2)13(18(22)23)19-17(21)11-7-10-8-12(24-4)15(25-5)16(26-6)14(10)20(11)3/h7-9,13H,1-6H3,(H,19,21)(H,22,23)/t13-/m0/s1
• InChIKey: HZIPAPYKBCIHBB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methyl-1H-indol-2-yl)formamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindol-2-yl)formamido]butanoic acid

Database IDs

• PubChem SID: 164268356
• PubChem CID: 7070048

CALCULATED PROPERTIES

• Acid pKa: 3.264728
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.46507323
• LogD (pH = 7.4): -1.6821115
• Log P: 1.7512304
• Molar Refractivity: 94.8575 cm^3
• Polarizability: 37.451317 Å^3
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds