3-cyano-1H-indole-5-carboxylic acid

• ChemBase ID: 63164
• Molecular Formular: C10H6N2O2
• Molecular Mass: 186.16684
• Monoisotopic Mass: 186.04292744
• SMILES: c1c2c(c[nH]c2ccc1C(=O)O)C#N
• Canonical SMILES: N#Cc1c[nH]c2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C10H6N2O2/c11-4-7-5-12-9-2-1-6(10(13)14)3-8(7)9/h1-3,5,12H,(H,13,14)
• InChIKey: LISOQAPDNRYDND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 3-cyano-1H-indole-5-carboxylic acid
• Synonyms: 3-Cyano-1H-indole-5-carboxylic acid

Database IDs

• CAS Number: 889942-87-4
• MDL Number: MFCD07776627
• PubChem SID: 162028903
• PubChem CID: 34177068

CALCULATED PROPERTIES

• Acid pKa: 3.9576216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.03547812
• LogD (pH = 7.4): -1.5971836
• Log P: 1.5856869
• Molar Refractivity: 50.1223 cm^3
• Polarizability: 19.69094 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%