(3Z)-3-[(1-methyl-1H-indol-3-yl)methylidene]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 220021
• Molecular Formular: C18H14N2O
• Molecular Mass: 274.31656
• Monoisotopic Mass: 274.11061308
• SMILES: C\1(=C/c2cn(c3c2cccc3)C)/C(=O)Nc2c1cccc2
• Canonical SMILES: O=C1Nc2c(/C/1=C/c1cn(c3c1cccc3)C)cccc2
• InChI: InChI=1S/C18H14N2O/c1-20-11-12(13-6-3-5-9-17(13)20)10-15-14-7-2-4-8-16(14)19-18(15)21/h2-11H,1H3,(H,19,21)/b15-10-
• InChIKey: TUEUOKHPXFAOIV-GDNBJRDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[(1-methyl-1H-indol-3-yl)methylidene]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-[(1-methylindol-3-yl)methylidene]-1H-indol-2-one

Database IDs

• PubChem SID: 164275931
• PubChem CID: 9878655

CALCULATED PROPERTIES

• Acid pKa: 11.310322
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5876675
• LogD (pH = 7.4): 3.5876174
• Log P: 3.5876682
• Molar Refractivity: 85.7145 cm^3
• Polarizability: 32.846493 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds