2-(4-amino-1H-indol-1-yl)acetic acid

• ChemBase ID: 120116
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n1(c2c(cc1)c(N)ccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc2c1cccc2N
• InChI: InChI=1S/C10H10N2O2/c11-8-2-1-3-9-7(8)4-5-12(9)6-10(13)14/h1-5H,6,11H2,(H,13,14)
• InChIKey: FBUKGBFOOAVIJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (4-aminoindol-1-yl)acetic acid
• Synonyms: 2-(4-amino-1H-indol-1-yl)acetic acid

Database IDs

• PubChem SID: 162214469
• PubChem CID: 17955381

CALCULATED PROPERTIES

• Acid pKa: 4.641789
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11308973
• LogD (pH = 7.4): -1.8664951
• Log P: 0.6646142
• Molar Refractivity: 52.8262 cm^3
• Polarizability: 20.856125 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true