(2S)-2-[2-(6-bromo-1H-indol-1-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 222356
• Molecular Formular: C21H18BrN3O3
• Molecular Mass: 440.28992
• Monoisotopic Mass: 439.05315345
• SMILES: n1(c2c(cc1)ccc(c2)Br)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: Brc1ccc2c(c1)n(cc2)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H18BrN3O3/c22-15-6-5-13-7-8-25(19(13)10-15)12-20(26)24-18(21(27)28)9-14-11-23-17-4-2-1-3-16(14)17/h1-8,10-11,18,23H,9,12H2,(H,24,26)(H,27,28)/t18-/m0/s1
• InChIKey: QPBBRBIRYSGUNS-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6-bromo-1H-indol-1-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[2-(6-bromoindol-1-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164278266
• PubChem CID: 39377989

CALCULATED PROPERTIES

• Acid pKa: 3.517287
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7859404
• LogD (pH = 7.4): 0.39083824
• Log P: 3.7609892
• Molar Refractivity: 108.7515 cm^3
• Polarizability: 43.923084 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds