(3E)-3-(1H-indol-5-ylmethylidene)pyrrolidine-2,5-dione

• ChemBase ID: 225503
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: N1C(=O)/C(=C/c2cc3c([nH]cc3)cc2)/CC1=O
• Canonical SMILES: O=C1NC(=O)/C(=C/c2ccc3c(c2)cc[nH]3)/C1
• InChI: InChI=1S/C13H10N2O2/c16-12-7-10(13(17)15-12)6-8-1-2-11-9(5-8)3-4-14-11/h1-6,14H,7H2,(H,15,16,17)/b10-6+
• InChIKey: XTRATUSFCGKHKC-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-(1H-indol-5-ylmethylidene)pyrrolidine-2,5-dione
• IUPAC Traditional name: (3E)-3-(1H-indol-5-ylmethylidene)pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164281413
• PubChem CID: 56763694

CALCULATED PROPERTIES

• Acid pKa: 9.870724
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1597188
• LogD (pH = 7.4): 1.1582872
• Log P: 1.159737
• Molar Refractivity: 63.5143 cm^3
• Polarizability: 25.120668 Å^3
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds