(E)-N'-(5-fluoro-2-formyl-1-methyl-1H-indol-3-yl)-N,N-dimethylmethanimidamide

• ChemBase ID: 36051
• Molecular Formular: C13H14FN3O
• Molecular Mass: 247.2681632
• Monoisotopic Mass: 247.1120903
• SMILES: c1(ccc2n(c(c(c2c1)/N=C/N(C)C)C=O)C)F
• Canonical SMILES: O=Cc1c(/N=C/N(C)C)c2c(n1C)ccc(c2)F
• InChI: InChI=1S/C13H14FN3O/c1-16(2)8-15-13-10-6-9(14)4-5-11(10)17(3)12(13)7-18/h4-8H,1-3H3/b15-8+
• InChIKey: CICHPLOOSMTPSX-OVCLIPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-(5-fluoro-2-formyl-1-methyl-1H-indol-3-yl)-N,N-dimethylmethanimidamide
• IUPAC Traditional name: (E)-N'-(5-fluoro-2-formyl-1-methylindol-3-yl)-N,N-dimethylmethanimidamide
• Synonyms: N'-(5-Fluoro-2-formyl-1-methyl-1H-indol-3-yl)-N,N-dimethylimidoformamide

Database IDs

• MDL Number: MFCD12027471
• PubChem SID: 160999358
• PubChem CID: 25219858

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.017339237
• LogD (pH = 7.4): 1.0653838
• Log P: 1.6771672
• Molar Refractivity: 71.5735 cm^3
• Polarizability: 26.218405 Å^3
• Polar Surface Area: 37.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false