2-(3-formyl-5-methoxy-1H-indol-1-yl)acetamide

• ChemBase ID: 17467
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c12c(n(cc1C=O)CC(=O)N)ccc(c2)OC
• Canonical SMILES: O=Cc1cn(c2c1cc(OC)cc2)CC(=O)N
• InChI: InChI=1S/C12H12N2O3/c1-17-9-2-3-11-10(4-9)8(7-15)5-14(11)6-12(13)16/h2-5,7H,6H2,1H3,(H2,13,16)
• InChIKey: JXAMHUGZRQOWNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-formyl-5-methoxy-1H-indol-1-yl)acetamide
• IUPAC Traditional name: 2-(3-formyl-5-methoxyindol-1-yl)acetamide
• Synonyms: 2-(3-Formyl-5-methoxy-indol-1-yl)-acetamide

Database IDs

• MDL Number: MFCD07186487
• PubChem SID: 160980774
• PubChem CID: 3162230

CALCULATED PROPERTIES

• Acid pKa: 15.640428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52155566
• LogD (pH = 7.4): 0.52155566
• Log P: 0.52155566
• Molar Refractivity: 62.9952 cm^3
• Polarizability: 24.836784 Å^3
• Polar Surface Area: 74.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false