(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 3107
• Molecular Formular: C13H11N3O2
• Molecular Mass: 241.24534
• Monoisotopic Mass: 241.08512661
• SMILES: [nH]1cncc1/C=C/1\C(=O)Nc2ccc(OC)cc12
• Canonical SMILES: COc1ccc2c(c1)/C(=C/c1cnc[nH]1)/C(=O)N2
• InChI: InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-
• InChIKey: QNUKRWAIZMBVCU-WCIBSUBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-(3H-imidazol-4-ylmethylidene)-5-methoxy-1H-indol-2-one
• Synonyms: SU9516

Database IDs

• PubChem SID: 46509014; 160966551
• PubChem CID: 5289419

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.594566
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39677572
• LogD (pH = 7.4): 0.8587423
• Log P: 0.90909
• Molar Refractivity: 69.0268 cm^3
• Polarizability: 25.148487 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.64
• LOG S: -2.87
• Solubility (Water): 3.23e-01 g/l

DETAILS

DrugBank - DB03428

Drug information: experimental