5-methoxy-1,2-dimethyl-1H-indole-3-carboxylic acid

• ChemBase ID: 12491
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c1cc2c(cc1OC)c(c(n2C)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)O)c(n2C)C
• InChI: InChI=1S/C12H13NO3/c1-7-11(12(14)15)9-6-8(16-3)4-5-10(9)13(7)2/h4-6H,1-3H3,(H,14,15)
• InChIKey: RJUBRYYKCHYVEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,2-dimethyl-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 5-methoxy-1,2-dimethylindole-3-carboxylic acid
• Synonyms: 5-Methoxy-1,2-dimethyl-1H-indole-3-carboxylic acid

Database IDs

• CAS Number: 105909-93-1
• MDL Number: MFCD00458840
• PubChem SID: 160975798
• PubChem CID: 708049

CALCULATED PROPERTIES

• Acid pKa: 3.3679097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.123070836
• LogD (pH = 7.4): -1.4156487
• Log P: 1.9951569
• Molar Refractivity: 60.9103 cm^3
• Polarizability: 23.901321 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false