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

• ChemBase ID: 36049
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1(ccc2[nH]c(c(c2c1)/N=C/N(C)C)C=O)OC
• Canonical SMILES: O=Cc1[nH]c2c(c1/N=C/N(C)C)cc(cc2)OC
• InChI: InChI=1S/C13H15N3O2/c1-16(2)8-14-13-10-6-9(18-3)4-5-11(10)15-12(13)7-17/h4-8,15H,1-3H3/b14-8+
• InChIKey: TXQJWUTXQSCYGV-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-(2-formyl-5-methoxy-1H-indol-3-yl)-N,N-dimethylmethanimidamide
• IUPAC Traditional name: (E)-N'-(2-formyl-5-methoxy-1H-indol-3-yl)-N,N-dimethylmethanimidamide
• Synonyms: N'-(2-Formyl-5-methoxy-1H-indol-3-yl)-N,N-dimethylimidoformamide

Database IDs

• MDL Number: MFCD12027469
• PubChem SID: 160999356
• PubChem CID: 25219856

CALCULATED PROPERTIES

• Acid pKa: 11.651943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57986
• LogD (pH = 7.4): 0.34070373
• Log P: 1.1531179
• Molar Refractivity: 72.9236 cm^3
• Polarizability: 27.321938 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false