N-(2,2-dimethyloxan-4-yl)-4-[1-(2-methoxyethyl)-1H-indol-3-yl]butanamide

• ChemBase ID: 226644
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: n1(cc(c2c1cccc2)CCCC(=O)NC1CC(OCC1)(C)C)CCOC
• Canonical SMILES: COCCn1cc(c2c1cccc2)CCCC(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C22H32N2O3/c1-22(2)15-18(11-13-27-22)23-21(25)10-6-7-17-16-24(12-14-26-3)20-9-5-4-8-19(17)20/h4-5,8-9,16,18H,6-7,10-15H2,1-3H3,(H,23,25)
• InChIKey: PJIGYOQZHBVSCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-4-[1-(2-methoxyethyl)-1H-indol-3-yl]butanamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-4-[1-(2-methoxyethyl)indol-3-yl]butanamide

Database IDs

• PubChem SID: 164282554
• PubChem CID: 71753802

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.850663
• LogD (pH = 7.4): 2.850665
• Log P: 2.8506653
• Molar Refractivity: 107.8457 cm^3
• Polarizability: 43.10121 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.911696
• H Acceptors: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds