methyl 4-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}benzoate

• ChemBase ID: 224511
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: C\1(=C/c2ccc(C(=O)OC)cc2)/C(=O)Nc2c1cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\C(=O)Nc2c1cccc2
• InChI: InChI=1S/C17H13NO3/c1-21-17(20)12-8-6-11(7-9-12)10-14-13-4-2-3-5-15(13)18-16(14)19/h2-10H,1H3,(H,18,19)/b14-10-
• InChIKey: PVYQAWLEZATXER-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(3Z)-2-oxo-1H-indol-3-ylidene]methyl}benzoate

Database IDs

• PubChem SID: 164280421
• PubChem CID: 2364641

CALCULATED PROPERTIES

• Acid pKa: 11.312901
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2687066
• LogD (pH = 7.4): 3.2686567
• Log P: 3.268707
• Molar Refractivity: 81.7566 cm^3
• Polarizability: 30.226404 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds