4-(benzyloxy)-1H-indole-7-carboxamide

• ChemBase ID: 53112
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: c1cc(c2c(c1OCc1ccccc1)cc[nH]2)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(c2c1[nH]cc2)OCc1ccccc1
• InChI: InChI=1S/C16H14N2O2/c17-16(19)13-6-7-14(12-8-9-18-15(12)13)20-10-11-4-2-1-3-5-11/h1-9,18H,10H2,(H2,17,19)
• InChIKey: LKTZZIKQNOLBOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-1H-indole-7-carboxamide
• IUPAC Traditional name: 4-(benzyloxy)-1H-indole-7-carboxamide
• Synonyms: 4-(Benzyloxy)-1H-indole-7-carboxamide

Database IDs

• MDL Number: MFCD17011867
• PubChem SID: 162057875
• PubChem CID: 49758001

CALCULATED PROPERTIES

• Acid pKa: 13.982584
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.48945
• LogD (pH = 7.4): 2.48945
• Log P: 2.48945
• Molar Refractivity: 77.2987 cm^3
• Polarizability: 30.49469 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%