(2R)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-2-phenylacetic acid

• ChemBase ID: 213562
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H18N2O4/c1-21-15-9-8-14(25-2)10-13(15)11-16(21)18(22)20-17(19(23)24)12-6-4-3-5-7-12/h3-11,17H,1-2H3,(H,20,22)(H,23,24)/t17-/m1/s1
• InChIKey: APRQGWNHKABZEG-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[(5-methoxy-1-methylindol-2-yl)formamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164269472
• PubChem CID: 7070149

CALCULATED PROPERTIES

• Acid pKa: 3.6183615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.66909933
• LogD (pH = 7.4): -0.7898014
• Log P: 2.546743
• Molar Refractivity: 92.7995 cm^3
• Polarizability: 36.429146 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds