(2R)-2-[3-(6-bromo-1H-indol-1-yl)propanamido]-2-phenylacetic acid

• ChemBase ID: 221916
• Molecular Formular: C19H17BrN2O3
• Molecular Mass: 401.25388
• Monoisotopic Mass: 400.04225441
• SMILES: n1(c2c(cc1)ccc(c2)Br)CCC(=O)N[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(N[C@H](c1ccccc1)C(=O)O)CCn1ccc2c1cc(Br)cc2
• InChI: InChI=1S/C19H17BrN2O3/c20-15-7-6-13-8-10-22(16(13)12-15)11-9-17(23)21-18(19(24)25)14-4-2-1-3-5-14/h1-8,10,12,18H,9,11H2,(H,21,23)(H,24,25)/t18-/m1/s1
• InChIKey: PKHINCNWLNMRRM-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[3-(6-bromo-1H-indol-1-yl)propanamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[3-(6-bromoindol-1-yl)propanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164277826
• PubChem CID: 29148573

CALCULATED PROPERTIES

• Acid pKa: 3.861977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.968215
• LogD (pH = 7.4): 0.3777569
• Log P: 3.6105788
• Molar Refractivity: 97.6094 cm^3
• Polarizability: 38.760517 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds