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

• ChemBase ID: 272481
• Molecular Formular: C9H6INO2
• Molecular Mass: 287.05391
• Monoisotopic Mass: 286.94432644
• SMILES: c12c(c[nH]c2ccc(c1)C(=O)O)I
• Canonical SMILES: OC(=O)c1cc2c(I)c[nH]c2cc1
• InChI: InChI=1S/C9H6INO2/c10-7-4-11-8-2-1-5(9(12)13)3-6(7)8/h1-4,11H,(H,12,13)
• InChIKey: NQRKORQSFPAVTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089660
• PubChem SID: 164328391
• PubChem CID: 50990518

CALCULATED PROPERTIES

• Acid pKa: 3.9627936
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.113301
• LogD (pH = 7.4): -0.5214851
• Log P: 2.6585352
• Molar Refractivity: 57.7632 cm^3
• Polarizability: 23.009832 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.311

Product Information

• Purity: 95%