(2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-phenylpropanoic acid

• ChemBase ID: 210994
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)N[C@H](C(=O)O)Cc1ccccc1)OC
• InChI: InChI=1S/C21H22N2O5/c1-23-16(12-14-17(27-2)9-10-18(28-3)19(14)23)20(24)22-15(21(25)26)11-13-7-5-4-6-8-13/h4-10,12,15H,11H2,1-3H3,(H,22,24)(H,25,26)/t15-/m0/s1
• InChIKey: SEHLGCZJWISKIF-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(4,7-dimethoxy-1-methylindol-2-yl)formamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164266904
• PubChem CID: 7069896

CALCULATED PROPERTIES

• Acid pKa: 3.5315297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7163855
• LogD (pH = 7.4): -0.6879963
• Log P: 2.6777327
• Molar Refractivity: 104.0177 cm^3
• Polarizability: 40.805923 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