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

• ChemBase ID: 221391
• Molecular Formular: C22H20BrN3O3
• Molecular Mass: 454.3165
• Monoisotopic Mass: 453.06880352
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)O)NC(=O)CCn1c2c(cc1)ccc(c2)Br
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCn1ccc2c1cc(Br)cc2
• InChI: InChI=1S/C22H20BrN3O3/c23-16-6-5-14-7-9-26(20(14)12-16)10-8-21(27)25-19(22(28)29)11-15-13-24-18-4-2-1-3-17(15)18/h1-7,9,12-13,19,24H,8,10-11H2,(H,25,27)(H,28,29)/t19-/m0/s1
• InChIKey: BBGDJRIMHXBWMY-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277301
• PubChem CID: 29147234

CALCULATED PROPERTIES

• Acid pKa: 4.0726495
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5581324
• LogD (pH = 7.4): 0.8820724
• Log P: 3.9980018
• Molar Refractivity: 113.4509 cm^3
• Polarizability: 45.75955 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds