2-(2,7-dimethyl-1H-indol-3-yl)acetic acid

• ChemBase ID: 114737
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: [nH]1c(c(c2c1c(ccc2)C)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1c(C)[nH]c2c1cccc2C
• InChI: InChI=1S/C12H13NO2/c1-7-4-3-5-9-10(6-11(14)15)8(2)13-12(7)9/h3-5,13H,6H2,1-2H3,(H,14,15)
• InChIKey: JLNVPHNEFPHGPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,7-dimethyl-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (2,7-dimethyl-1H-indol-3-yl)acetic acid
• Synonyms: (2,7-Dimethyl-1H-indol-3-yl)-acetic acid

Database IDs

• CAS Number: 5435-41-6
• MDL Number: MFCD02664399
• PubChem SID: 162100021
• PubChem CID: 228478

CALCULATED PROPERTIES

• Acid pKa: 4.8259764
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6658808
• LogD (pH = 7.4): -0.106803894
• Log P: 2.4227388
• Molar Refractivity: 58.643 cm^3
• Polarizability: 23.252066 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.591

Product Information

• Purity: 95+%