N-(2,2-dimethyloxan-4-yl)-3-(4-methoxy-1H-indol-1-yl)propanamide

• ChemBase ID: 225376
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: c12ccn(c1cccc2OC)CCC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: COc1cccc2c1ccn2CCC(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H26N2O3/c1-19(2)13-14(9-12-24-19)20-18(22)8-11-21-10-7-15-16(21)5-4-6-17(15)23-3/h4-7,10,14H,8-9,11-13H2,1-3H3,(H,20,22)
• InChIKey: VPOBLJZFLPQQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-3-(4-methoxy-1H-indol-1-yl)propanamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-3-(4-methoxyindol-1-yl)propanamide

Database IDs

• PubChem SID: 164281286
• PubChem CID: 56763581

CALCULATED PROPERTIES

• Acid pKa: 15.777523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9280797
• LogD (pH = 7.4): 1.9280798
• Log P: 1.9280798
• Molar Refractivity: 93.5398 cm^3
• Polarizability: 37.63901 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds