3-{2-[(1H-indol-3-yl)methyl]piperazin-1-yl}propanoic acid

• ChemBase ID: 815316
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: C(=O)(CCN1C(CNCC1)Cc1c[nH]c2c1cccc2)O
• Canonical SMILES: OC(=O)CCN1CCNCC1Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H21N3O2/c20-16(21)5-7-19-8-6-17-11-13(19)9-12-10-18-15-4-2-1-3-14(12)15/h1-4,10,13,17-18H,5-9,11H2,(H,20,21)
• InChIKey: MZBKXWUQVDWXAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1H-indol-3-yl)methyl]piperazin-1-yl}propanoic acid
• IUPAC Traditional name: 3-[2-(1H-indol-3-ylmethyl)piperazin-1-yl]propanoic acid
• Synonyms: 3-(2-((1H-indol-3-yl)methyl)piperazin-1-yl)propanoic acid

Database IDs

• CAS Number: 1060814-24-5

CALCULATED PROPERTIES

• Acid pKa: 3.717122
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2880688
• LogD (pH = 7.4): -1.1057608
• Log P: -1.1086819
• Molar Refractivity: 81.6518 cm^3
• Polarizability: 33.026367 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%