1,3,7-trimethyl-1H-indole-2-carboxylic acid

• ChemBase ID: 34092
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: n1(c(c(c2c1c(ccc2)C)C)C(=O)O)C
• Canonical SMILES: OC(=O)c1c(C)c2c(n1C)c(C)ccc2
• InChI: InChI=1S/C12H13NO2/c1-7-5-4-6-9-8(2)11(12(14)15)13(3)10(7)9/h4-6H,1-3H3,(H,14,15)
• InChIKey: QDDROSFAMVNTTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-trimethyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1,3,7-trimethylindole-2-carboxylic acid
• Synonyms: 1,3,7-Trimethyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 1015846-77-1
• MDL Number: MFCD09971315
• PubChem SID: 160997399
• PubChem CID: 25219419

CALCULATED PROPERTIES

• Acid pKa: 3.2538128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67351794
• LogD (pH = 7.4): -0.5353705
• Log P: 2.9001107
• Molar Refractivity: 59.2573 cm^3
• Polarizability: 23.158579 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false