(3Z)-4-(1-acetyl-1H-indol-3-yl)but-3-en-2-one

• ChemBase ID: 182264
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: n1(cc(c2c1cccc2)/C=C\C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)/C=C\c1cn(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C14H13NO2/c1-10(16)7-8-12-9-15(11(2)17)14-6-4-3-5-13(12)14/h3-9H,1-2H3/b8-7-
• InChIKey: BVTIGHQAQCJFGF-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-4-(1-acetyl-1H-indol-3-yl)but-3-en-2-one
• IUPAC Traditional name: (3Z)-4-(1-acetylindol-3-yl)but-3-en-2-one

Database IDs

• PubChem SID: 164238174
• PubChem CID: 1627441

CALCULATED PROPERTIES

• Acid pKa: 19.672157
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8842828
• LogD (pH = 7.4): 1.8842828
• Log P: 1.8842828
• Molar Refractivity: 66.9678 cm^3
• Polarizability: 26.566462 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Cis-isomer
• Classification: Derivatives & analogs of Natural Compounds