(2R)-2-[(1,5-dimethyl-1H-indol-2-yl)formamido]-2-phenylacetic acid

• ChemBase ID: 212959
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)N[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H](c1ccccc1)NC(=O)c1cc2c(n1C)ccc(c2)C
• InChI: InChI=1S/C19H18N2O3/c1-12-8-9-15-14(10-12)11-16(21(15)2)18(22)20-17(19(23)24)13-6-4-3-5-7-13/h3-11,17H,1-2H3,(H,20,22)(H,23,24)/t17-/m1/s1
• InChIKey: YXBKSLNHHYEILM-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(1,5-dimethyl-1H-indol-2-yl)formamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[(1,5-dimethylindol-2-yl)formamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164268869
• PubChem CID: 7070099

CALCULATED PROPERTIES

• Acid pKa: 3.8213668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5362731
• LogD (pH = 7.4): -0.034604598
• Log P: 3.2178354
• Molar Refractivity: 91.3775 cm^3
• Polarizability: 35.676495 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