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

• ChemBase ID: 211608
• Molecular Formular: C16H20N2O6
• Molecular Mass: 336.3398
• Monoisotopic Mass: 336.13213637
• SMILES: n1(c(cc2c1c(c(c(c2)OC)OC)OC)C(=O)N[C@H](C(=O)O)C)C
• Canonical SMILES: COc1cc2cc(n(c2c(c1OC)OC)C)C(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C16H20N2O6/c1-8(16(20)21)17-15(19)10-6-9-7-11(22-3)13(23-4)14(24-5)12(9)18(10)2/h6-8H,1-5H3,(H,17,19)(H,20,21)/t8-/m0/s1
• InChIKey: GLAFZBPKKQBONS-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267518
• PubChem CID: 7069952

CALCULATED PROPERTIES

• Acid pKa: 3.1093922
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4981953
• LogD (pH = 7.4): -2.5963383
• Log P: 0.86373514
• Molar Refractivity: 85.8619 cm^3
• Polarizability: 33.78673 Å^3
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds