3-iodo-1H-indole-5-carboxamide

• ChemBase ID: 282555
• Molecular Formular: C9H7IN2O
• Molecular Mass: 286.06915
• Monoisotopic Mass: 285.96031085
• SMILES: c12c(c[nH]c2ccc(c1)C(=O)N)I
• Canonical SMILES: NC(=O)c1cc2c(I)c[nH]c2cc1
• InChI: InChI=1S/C9H7IN2O/c10-7-4-12-8-2-1-5(9(11)13)3-6(7)8/h1-4,12H,(H2,11,13)
• InChIKey: ZDVFWYDPVRWLAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089661
• PubChem SID: 180668086
• PubChem CID: 50989586

CALCULATED PROPERTIES

• Acid pKa: 14.262842
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.8515925
• LogD (pH = 7.4): 1.8515925
• Log P: 1.8515925
• Molar Refractivity: 59.5854 cm^3
• Polarizability: 23.470827 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.097

Product Information

• Purity: 95%