1H-indole-2-carboxylic acid

• ChemBase ID: 171619
• Molecular Formular: C9H7NO2
• Molecular Mass: 162.15003484
• Monoisotopic Mass: 162.05103331
• SMILES: c1cccc2c1[nH]c(c2)[13C](=O)O
• Canonical SMILES: O[13C](=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)/i9+1
• InChIKey: HCUARRIEZVDMPT-QBZHADDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-2-carboxylic acid
• IUPAC Traditional name: indole-2-carboxylic acid
• Synonyms: 2-Carboxyindole-13C; 2-Indolylformic Acid-13C; NSC 16598-13C; Indole-2-carboxylic Acid-13C

Database IDs

• PubChem SID: 164227529
• PubChem CID: 46781957

CALCULATED PROPERTIES

• Acid pKa: 3.5999553
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.24580903
• LogD (pH = 7.4): -1.693461
• Log P: 1.6495918
• Molar Refractivity: 44.2782 cm^3
• Polarizability: 17.864708 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light Orange Solid