(2S)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-phenylpropanoic acid

• ChemBase ID: 211865
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: c1(n(c2c(c1)c(cc(c2)OC)OC)C)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1cc(OC)cc2c1cc(n2C)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H22N2O5/c1-23-17-10-14(27-2)11-19(28-3)15(17)12-18(23)20(24)22-16(21(25)26)9-13-7-5-4-6-8-13/h4-8,10-12,16H,9H2,1-3H3,(H,22,24)(H,25,26)/t16-/m0/s1
• InChIKey: OURHBVQPRVYDIX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(4,6-dimethoxy-1-methylindol-2-yl)formamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164267775
• PubChem CID: 7069981

CALCULATED PROPERTIES

• Acid pKa: 3.517239
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.70263374
• LogD (pH = 7.4): -0.69243366
• Log P: 2.6777327
• Molar Refractivity: 104.0177 cm^3
• Polarizability: 40.8 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