1-methyl-1H-indole-7-carboxylic acid

• ChemBase ID: 101483
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1(c2n(ccc2ccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1n(C)cc2
• InChI: InChI=1S/C10H9NO2/c1-11-6-5-7-3-2-4-8(9(7)11)10(12)13/h2-6H,1H3,(H,12,13)
• InChIKey: DWKIPLIDZYRILV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indole-7-carboxylic acid
• IUPAC Traditional name: 1-methylindole-7-carboxylic acid
• Synonyms: 1-methyl-1H-indole-7-carboxylic acid

Database IDs

• CAS Number: 167479-16-5
• MDL Number: MFCD09879957
• PubChem SID: 162086781
• PubChem CID: 18388362

CALCULATED PROPERTIES

• Acid pKa: 3.08184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4341747
• LogD (pH = 7.4): -1.5107652
• Log P: 1.9532667
• Molar Refractivity: 49.2974 cm^3
• Polarizability: 19.621744 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%