3-(1-methyl-1H-indol-3-yl)-N-(oxan-4-ylmethyl)propanamide

• ChemBase ID: 226994
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: n1(cc(c2c1cccc2)CCC(=O)NCC1CCOCC1)C
• Canonical SMILES: O=C(CCc1cn(c2c1cccc2)C)NCC1CCOCC1
• InChI: InChI=1S/C18H24N2O2/c1-20-13-15(16-4-2-3-5-17(16)20)6-7-18(21)19-12-14-8-10-22-11-9-14/h2-5,13-14H,6-12H2,1H3,(H,19,21)
• InChIKey: ALMRMWVTXTWLDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-indol-3-yl)-N-(oxan-4-ylmethyl)propanamide
• IUPAC Traditional name: 3-(1-methylindol-3-yl)-N-(oxan-4-ylmethyl)propanamide

Database IDs

• PubChem SID: 164282904
• PubChem CID: 71754136

CALCULATED PROPERTIES

• Acid pKa: 16.103756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2165203
• LogD (pH = 7.4): 2.216521
• Log P: 2.216521
• Molar Refractivity: 87.9622 cm^3
• Polarizability: 35.049446 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds