N-cyclohexyl-2-(3-formyl-2-methyl-1H-indol-1-yl)acetamide

• ChemBase ID: 11560
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: c1ccc2c(c1)c(c(n2CC(=O)NC1CCCCC1)C)C=O
• Canonical SMILES: O=Cc1c(C)n(c2c1cccc2)CC(=O)NC1CCCCC1
• InChI: InChI=1S/C18H22N2O2/c1-13-16(12-21)15-9-5-6-10-17(15)20(13)11-18(22)19-14-7-3-2-4-8-14/h5-6,9-10,12,14H,2-4,7-8,11H2,1H3,(H,19,22)
• InChIKey: PKIFNLISLHGLJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-(3-formyl-2-methyl-1H-indol-1-yl)acetamide
• IUPAC Traditional name: N-cyclohexyl-2-(3-formyl-2-methylindol-1-yl)acetamide
• Synonyms: N-Cyclohexyl-2-(3-formyl-2-methyl-indol-1-yl)-acetamide

Database IDs

• CAS Number: 436096-87-6
• MDL Number: MFCD03216646
• PubChem SID: 160974867
• PubChem CID: 2060037

CALCULATED PROPERTIES

• Acid pKa: 15.505739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9017348
• LogD (pH = 7.4): 2.9017348
• Log P: 2.9017348
• Molar Refractivity: 87.5926 cm^3
• Polarizability: 34.416042 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false