2-(1H-indol-6-yl)acetic acid

• ChemBase ID: 289480
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: OC(=O)Cc1cc2c(cc[nH]2)cc1
• Canonical SMILES: OC(=O)Cc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C10H9NO2/c12-10(13)6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H,6H2,(H,12,13)
• InChIKey: SWFCZJVRWYZLPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-6-yl)acetic acid
• IUPAC Traditional name: 1H-indol-6-ylacetic acid
• Synonyms: 2-(1H-Indol-6-yl)acetic acid

Database IDs

• CAS Number: 39689-58-2
• MDL Number: MFCD09837606
• PubChem SID: 180675011
• PubChem CID: 14882503

CALCULATED PROPERTIES

• Acid pKa: 4.6483984
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.80188096
• LogD (pH = 7.4): -0.9756269
• Log P: 1.7097561
• Molar Refractivity: 48.4521 cm^3
• Polarizability: 19.721447 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%