1-[2-(1H-indol-3-yl)ethyl]-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 187847
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: N1(C(=O)C(=CC1=O)C)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1C=C(C(=O)N1CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C15H14N2O2/c1-10-8-14(18)17(15(10)19)7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,8-9,16H,6-7H2,1H3
• InChIKey: WISUQKXWLBIDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-indol-3-yl)ethyl]-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[2-(1H-indol-3-yl)ethyl]-3-methylpyrrole-2,5-dione

Database IDs

• PubChem SID: 164243757
• PubChem CID: 699124

CALCULATED PROPERTIES

• Acid pKa: 16.15516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0952199
• LogD (pH = 7.4): 2.0952199
• Log P: 2.0952199
• Molar Refractivity: 73.0593 cm^3
• Polarizability: 28.736012 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds