2-(1H-indol-3-yl)-2-[(2-methylpropyl)amino]acetic acid

• ChemBase ID: 120010
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: c1(c[nH]c2c1cccc2)C(NCC(C)C)C(=O)O
• Canonical SMILES: CC(CNC(c1c[nH]c2c1cccc2)C(=O)O)C
• InChI: InChI=1S/C14H18N2O2/c1-9(2)7-16-13(14(17)18)11-8-15-12-6-4-3-5-10(11)12/h3-6,8-9,13,15-16H,7H2,1-2H3,(H,17,18)
• InChIKey: GZJPKAROFVPEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-2-[(2-methylpropyl)amino]acetic acid
• IUPAC Traditional name: 1H-indol-3-yl[(2-methylpropyl)amino]acetic acid
• Synonyms: 2-(1H-indol-3-yl)-2-(isobutylamino)acetic acid

Database IDs

• PubChem SID: 162214363
• PubChem CID: 42649464

CALCULATED PROPERTIES

• Acid pKa: 2.1445522
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.0931628
• LogD (pH = 7.4): 0.092854075
• Log P: 0.0932587
• Molar Refractivity: 69.9666 cm^3
• Polarizability: 28.623993 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true