2-methyl-1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indole-3-carbaldehyde

• ChemBase ID: 13086
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: c1ccc2c(c1)c(c(n2CC(=O)N1CCCC1)C)C=O
• Canonical SMILES: O=Cc1c(C)n(c2c1cccc2)CC(=O)N1CCCC1
• InChI: InChI=1S/C16H18N2O2/c1-12-14(11-19)13-6-2-3-7-15(13)18(12)10-16(20)17-8-4-5-9-17/h2-3,6-7,11H,4-5,8-10H2,1H3
• InChIKey: OUHCIORPHHVHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 2-methyl-1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]indole-3-carbaldehyde
• Synonyms: 2-Methyl-1-(2-oxo-2-pyrrolidin-1-yl-ethyl)-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD02909079
• PubChem SID: 160976393
• PubChem CID: 820170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7319379
• LogD (pH = 7.4): 1.7319379
• Log P: 1.7319379
• Molar Refractivity: 79.0161 cm^3
• Polarizability: 30.726925 Å^3
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false