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

• ChemBase ID: 815246
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: C(C(=O)O)N1C(CNCC1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)CN1CCNCC1Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H19N3O2/c19-15(20)10-18-6-5-16-9-12(18)7-11-8-17-14-4-2-1-3-13(11)14/h1-4,8,12,16-17H,5-7,9-10H2,(H,19,20)
• InChIKey: ILMUJVHJHMBOHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060813-84-4

CALCULATED PROPERTIES

• Acid pKa: 1.9052371
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6131806
• LogD (pH = 7.4): -1.4003255
• Log P: -1.3999176
• Molar Refractivity: 76.9524 cm^3
• Polarizability: 31.181879 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%