2-methyl-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indole-3-carbaldehyde

• ChemBase ID: 16658
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c12c(c(c(n1CC(=O)N1CCOCC1)C)C=O)cccc2
• Canonical SMILES: O=Cc1c(C)n(c2c1cccc2)CC(=O)N1CCOCC1
• InChI: InChI=1S/C16H18N2O3/c1-12-14(11-19)13-4-2-3-5-15(13)18(12)10-16(20)17-6-8-21-9-7-17/h2-5,11H,6-10H2,1H3
• InChIKey: UKXCCBXLWKJPFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 2-methyl-1-[2-(morpholin-4-yl)-2-oxoethyl]indole-3-carbaldehyde
• Synonyms: 2-Methyl-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD03216651
• PubChem SID: 160979965
• PubChem CID: 801209

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1076399
• LogD (pH = 7.4): 1.1076399
• Log P: 1.1076399
• Molar Refractivity: 80.5496 cm^3
• Polarizability: 31.411629 Å^3
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false