3-(3-formyl-1H-indol-1-yl)propanamide

• ChemBase ID: 16854
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c12c(c(cn1CCC(=O)N)C=O)cccc2
• Canonical SMILES: O=Cc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C12H12N2O2/c13-12(16)5-6-14-7-9(8-15)10-3-1-2-4-11(10)14/h1-4,7-8H,5-6H2,(H2,13,16)
• InChIKey: SMKIKNUIBQBQNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61922-01-8
• MDL Number: MFCD04219232
• PubChem SID: 160980161
• PubChem CID: 956155

CALCULATED PROPERTIES

• Acid pKa: 16.2837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9162396
• LogD (pH = 7.4): 0.9162397
• Log P: 0.9162397
• Molar Refractivity: 61.2314 cm^3
• Polarizability: 24.164404 Å^3
• Polar Surface Area: 65.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false