(2R)-2-[2-(4-methoxy-1H-indol-1-yl)acetamido]-2-phenylacetic acid

• ChemBase ID: 224021
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: n1(c2c(cc1)c(OC)ccc2)CC(=O)N[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: COc1cccc2c1ccn2CC(=O)N[C@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H18N2O4/c1-25-16-9-5-8-15-14(16)10-11-21(15)12-17(22)20-18(19(23)24)13-6-3-2-4-7-13/h2-11,18H,12H2,1H3,(H,20,22)(H,23,24)/t18-/m1/s1
• InChIKey: VXHVNWKZSGZHQE-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[2-(4-methoxy-1H-indol-1-yl)acetamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[2-(4-methoxyindol-1-yl)acetamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164279931
• PubChem CID: 49652671

CALCULATED PROPERTIES

• Acid pKa: 3.700988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6492897
• LogD (pH = 7.4): -0.85793436
• Log P: 2.4471421
• Molar Refractivity: 91.7504 cm^3
• Polarizability: 36.721294 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds