(E)-N'-(2-formyl-1H-indol-3-yl)-N,N-dimethylmethanimidamide

• ChemBase ID: 36054
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: c1ccc2[nH]c(c(c2c1)/N=C/N(C)C)C=O
• Canonical SMILES: O=Cc1[nH]c2c(c1/N=C/N(C)C)cccc2
• InChI: InChI=1S/C12H13N3O/c1-15(2)8-13-12-9-5-3-4-6-10(9)14-11(12)7-16/h3-8,14H,1-2H3/b13-8+
• InChIKey: KVFADAWUBWXUNR-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-(2-formyl-1H-indol-3-yl)-N,N-dimethylmethanimidamide
• IUPAC Traditional name: (E)-N'-(2-formyl-1H-indol-3-yl)-N,N-dimethylmethanimidamide
• Synonyms: N'-(2-Formyl-1H-indol-3-yl)-N,N-dimethylimidoformamide

Database IDs

• MDL Number: MFCD00849230
• PubChem SID: 160999361
• PubChem CID: 4271706

CALCULATED PROPERTIES

• Acid pKa: 11.39739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43595412
• LogD (pH = 7.4): 0.38475364
• Log P: 1.3107891
• Molar Refractivity: 66.4604 cm^3
• Polarizability: 24.819557 Å^3
• Polar Surface Area: 48.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false