2-(2,5-dimethyl-1H-indol-3-yl)acetic acid

• ChemBase ID: 17023
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c12c([nH]c(c1CC(=O)O)C)ccc(c2)C
• Canonical SMILES: Cc1c(CC(=O)O)c2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C12H13NO2/c1-7-3-4-11-10(5-7)9(6-12(14)15)8(2)13-11/h3-5,13H,6H2,1-2H3,(H,14,15)
• InChIKey: TYNHPLJFWKDNTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethyl-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (2,5-dimethyl-1H-indol-3-yl)acetic acid
• Synonyms: (2,5-dimethyl-1H-indol-3-yl)acetic acid; (2,5-Dimethyl-1H-indol-3-yl)-acetic acid

Database IDs

• CAS Number: 5435-40-5
• MDL Number: MFCD02664400
• PubChem SID: 160980330
• PubChem CID: 228477

CALCULATED PROPERTIES

• Acid pKa: 4.80973
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6524539
• LogD (pH = 7.4): -0.12135964
• Log P: 2.4227388
• Molar Refractivity: 58.643 cm^3
• Polarizability: 23.25086 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.63
• Hydrophobicity(logP): 2.352

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%