(2R)-2-[(1-methyl-1H-indol-2-yl)formamido]-2-phenylacetic acid

• ChemBase ID: 224260
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H](c1ccccc1)NC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C18H16N2O3/c1-20-14-10-6-5-9-13(14)11-15(20)17(21)19-16(18(22)23)12-7-3-2-4-8-12/h2-11,16H,1H3,(H,19,21)(H,22,23)/t16-/m1/s1
• InChIKey: AULYIEGZBJYCGY-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(1-methyl-1H-indol-2-yl)formamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[(1-methylindol-2-yl)formamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164280170
• PubChem CID: 51052246

CALCULATED PROPERTIES

• Acid pKa: 3.9078493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1062828
• LogD (pH = 7.4): -0.50510466
• Log P: 2.7044141
• Molar Refractivity: 86.3363 cm^3
• Polarizability: 33.912655 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds