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

• ChemBase ID: 211048
• Molecular Formular: C22H24N2O6
• Molecular Mass: 412.43576
• Monoisotopic Mass: 412.1634365
• SMILES: n1(c(cc2c1c(c(c(c2)OC)OC)OC)C(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• Canonical SMILES: COc1cc2cc(n(c2c(c1OC)OC)C)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C22H24N2O6/c1-24-16(11-14-12-17(28-2)19(29-3)20(30-4)18(14)24)21(25)23-15(22(26)27)10-13-8-6-5-7-9-13/h5-9,11-12,15H,10H2,1-4H3,(H,23,25)(H,26,27)/t15-/m0/s1
• InChIKey: CCZQLNQTGZIAHB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266958
• PubChem CID: 7069900

CALCULATED PROPERTIES

• Acid pKa: 3.3362002
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.37160695
• LogD (pH = 7.4): -0.8981182
• Log P: 2.5200615
• Molar Refractivity: 110.4809 cm^3
• Polarizability: 43.334152 Å^3
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds