4-hydroxy-1H-indole-7-carboxamide

• ChemBase ID: 53109
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(c2c(c(cc1)O)cc[nH]2)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(c2c1[nH]cc2)O
• InChI: InChI=1S/C9H8N2O2/c10-9(13)6-1-2-7(12)5-3-4-11-8(5)6/h1-4,11-12H,(H2,10,13)
• InChIKey: QXZYEXUKYIANHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1H-indole-7-carboxamide
• IUPAC Traditional name: 4-hydroxy-1H-indole-7-carboxamide
• Synonyms: 4-Hydroxy-1H-indole-7-carboxamide

Database IDs

• CAS Number: 1211594-40-9
• MDL Number: MFCD12547332
• PubChem SID: 162057872
• PubChem CID: 49757998

CALCULATED PROPERTIES

• Acid pKa: 8.017545
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.61777484
• LogD (pH = 7.4): 0.5259488
• Log P: 0.6190828
• Molar Refractivity: 48.2038 cm^3
• Polarizability: 18.96993 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%