2-(cyclopropylamino)-2-(1H-indol-3-yl)acetic acid

• ChemBase ID: 120012
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(c[nH]c2c1cccc2)C(C(=O)O)NC1CC1
• Canonical SMILES: OC(=O)C(c1c[nH]c2c1cccc2)NC1CC1
• InChI: InChI=1S/C13H14N2O2/c16-13(17)12(15-8-5-6-8)10-7-14-11-4-2-1-3-9(10)11/h1-4,7-8,12,14-15H,5-6H2,(H,16,17)
• InChIKey: BCKDAERGQLSGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylamino)-2-(1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (cyclopropylamino)(1H-indol-3-yl)acetic acid
• Synonyms: 2-(cyclopropylamino)-2-(1H-indol-3-yl)acetic acid

Database IDs

• PubChem SID: 162214365
• PubChem CID: 45492389

CALCULATED PROPERTIES

• Acid pKa: 1.9535155
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.68513584
• LogD (pH = 7.4): -0.6870579
• Log P: -0.6851217
• Molar Refractivity: 63.4336 cm^3
• Polarizability: 26.044256 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true