2-(3-formyl-1H-indol-1-yl)acetamide

• ChemBase ID: 15221
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(cc(c2c1cccc2)C=O)CC(=O)N
• Canonical SMILES: O=Cc1cn(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C11H10N2O2/c12-11(15)6-13-5-8(7-14)9-3-1-2-4-10(9)13/h1-5,7H,6H2,(H2,12,15)
• InChIKey: KQYKQOCNLKRGIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-formyl-1H-indol-1-yl)acetamide
• IUPAC Traditional name: 2-(3-formylindol-1-yl)acetamide
• Synonyms: 2-(3-Formyl-indol-1-yl)-acetamide; 2-(3-formyl-1H-indol-1-yl)acetamide

Database IDs

• CAS Number: 312973-43-6
• MDL Number: MFCD02197473
• PubChem SID: 160978528
• PubChem CID: 819898

CALCULATED PROPERTIES

• Acid pKa: 15.908407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67922693
• LogD (pH = 7.4): 0.67922693
• Log P: 0.67922693
• Molar Refractivity: 56.532 cm^3
• Polarizability: 22.320406 Å^3
• Polar Surface Area: 65.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false