1,2,3-trimethyl-1H-indole-5-carboxylic acid

• ChemBase ID: 30163
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: n1(c(c(c2c1ccc(c2)C(=O)O)C)C)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)c(C)c(n2C)C
• InChI: InChI=1S/C12H13NO2/c1-7-8(2)13(3)11-5-4-9(12(14)15)6-10(7)11/h4-6H,1-3H3,(H,14,15)
• InChIKey: WMRXNYCNGNFJOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trimethyl-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 1,2,3-trimethylindole-5-carboxylic acid
• Synonyms: 1,2,3-Trimethyl-1H-indole-5-carboxylic acid

Database IDs

• MDL Number: MFCD02090841
• PubChem SID: 160993470
• PubChem CID: 609042

CALCULATED PROPERTIES

• Acid pKa: 3.974369
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1321448
• LogD (pH = 7.4): -0.50733674
• Log P: 2.6662495
• Molar Refractivity: 59.4883 cm^3
• Polarizability: 23.146332 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.932
• Hydrophobicity(logP): 3.416

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%