5-iodo-1H-indole-2-carboxylic acid

• ChemBase ID: 244066
• Molecular Formular: C9H6INO2
• Molecular Mass: 287.05391
• Monoisotopic Mass: 286.94432644
• SMILES: c1([nH]c2c(c1)cc(cc2)I)C(=O)O
• Canonical SMILES: Ic1ccc2c(c1)cc([nH]2)C(=O)O
• InChI: InChI=1S/C9H6INO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
• InChIKey: VFNFKMFTFFMIRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-iodo-1H-indole-2-carboxylic acid
• Synonyms: 5-iodo-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD06407624
• PubChem SID: 164299976
• PubChem CID: 2029102

CALCULATED PROPERTIES

• Acid pKa: 3.59983
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.68301463
• LogD (pH = 7.4): -0.7645597
• Log P: 2.5785363
• Molar Refractivity: 57.6407 cm^3
• Polarizability: 23.008041 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.335

Product Information

• Purity: 95%